**喃-6-酮,17-(环丁基甲基)-4,5-环氧-3,14-二羟基-(5a)- | 16676-33-8
**喃-6-酮,17-(环丁基甲基)-4,5-环氧-3,14-二羟基-(5a)-
Morphinan-6-one,17-(cyclobutylmethyl)-4,5-epoxy-3,14-dihydroxy-, (5a)-
16676-33-8
C21H25NO4
355.4275
名称和标识符
InChIKey |
VANAVLBJMFLURS-MBPVOVBZSA-N |
Inchi |
InChI=1S/C21H25NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,16,19,23,25H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1 |
SMILES |
C1CC(CN2CC[C@]34[C@@H]5C(CC[C@@]3(O)[C@H]2CC2=C4C(O5)=C(C=C2)O)=O)C1 |
别名信息
- 英文别名 -
- Morphinan-6-one,17-(cyclobutylmethyl)-4,5-epoxy-3,14-dihydroxy-, (5a)-
- (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
- 6-Keto Nalbuphine
- 17-(Cyclobutylmethyl)-4,5
- 6-Deoxy-6-oxonalbuphine
- A)-17-(Cyclobutylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one
- A-epoxy-3,14-dihydroxymorphinan-6-one
- EN 1655
- N-(CBM)-noroxymorphone
- N-(cyclobutylmethyl)-noroxymorphone
- Nalbuphone
- (4R,4aS,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
- 6-Ketonalbuphine
- DTXSID80659196
- (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-2,3,4,4a,5,6-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7(7aH)-one
- 16676-33-8
- (5alpha)-17-(Cyclobutylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-one
- CHEMBL3248740
- VANAVLBJMFLURS-MBPVOVBZSA-N
物化性质
实验特性
LogP |
1.85340 |
PSA |
70.00000 |
计算特性
精确分子量 |
355.17800 |
氢键供体数量 |
2 |
氢键受体数量 |
5 |
可旋转化学键数量 |
2 |
同位素质量 |
355.17835828g/mol |
重原子数量 |
26 |
复杂度 |
636 |
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) |
2.5 |
拓扑分子极性表面积 |
70Ų |
**喃-6-酮,17-(环丁基甲基)-4,5-环氧-3,14-二羟基-(5a)-推荐生产厂家