Morphinan-6-one,17-(cyclopropylmethyl)-4,5-epoxy-14-hydroxy-3-(phenylmethoxy)-, (5a)- | 153567-11-4
Morphinan-6-one,17-(cyclopropylmethyl)-4,5-epoxy-14-hydroxy-3-(phenylmethoxy)-, (5a)-
153567-11-4
C27H29NO4
431.52346
名称和标识符
InChIKey |
ZLMLSUIQTYFLKF-UHFFFAOYSA-N |
Inchi |
InChI=1S/C27H29NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,17,19,21,25,29,31H,6-7,10-15H2 |
SMILES |
C1C=CC(CC2C(=O)C3C45CCN(CC6CC6)C(C4(O)C2)CC2=C5C(O3)=C(C=C2)O)=CC=1 |
别名信息
- 英文别名 -
- Morphinan-6-one,17-(cyclopropylmethyl)-4,5-epoxy-14-hydroxy-3-(phenylmethoxy)-, (5a)-
- 17-(cyclopropylmethyl)-7-benzyl-4,5-epoxy-3,14-dihydroxymorphinan-6-one
- 17-cyclopropylmethyl-4,5a-epoxy-3-benzyloxy-14-hydroxy-morphinan-6-one
- 3-Benzylnaltrexone
- 153567-11-4
- DTXSID80934778
- (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
- Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-14-hydroxy-3-(phenylmethoxy)-, (5alpha)-
- 17-Cpm-nal
- 17-cyclopropylmethyl-4,5alpha-epoxy-3-benzyloxy-14-hydroxy-morphinan-6-one
- 17-(Cyclopropylmethyl)-4,5alpha-epoxy-14-hydroxy-3-(phenylmethoxy)morphinan-6-one
- NIBRTUHQXLSONU-LHIMOPHOSA-N
- 3-(Benzyloxy)-17-(cyclopropylmethyl)-14-hydroxy-4,5-epoxymorphinan-6-one
- 17-cyclopropylmethyl-4,5alpha-epoxy-3-benzyloxy-14-hydroxy morphinan-6-one
- 17-(Cyclopropylmethyl)-7-benzyl-4,5-epoxy-3,14-dihydroxymorphinan-6-one
- SCHEMBL3825311
- 3-O-Benzylnaltrexone
物化性质
实验特性
LogP |
3.64040 |
PSA |
70.00000 |
溶解度 |
Dichloromethane; Acetone; Methanol; |
计算特性
精确分子量 |
432.21700 |
氢键供体数量 |
1 |
氢键受体数量 |
5 |
可旋转化学键数量 |
5 |
同位素质量 |
431.20965841g/mol |
重原子数量 |
32 |
复杂度 |
763 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
4 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
3.7 |
拓扑分子极性表面积 |
59Ų |
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