MDL | MFCD00079284 |
---|---|
InChIKey | BVGLIYRKPOITBQ-SQZIZPOSSA-N |
Inchi | InChI=1S/2C16H18N2O4S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m00./s1 |
SMILES | C(NCC1C=CC=CC=1)CNCC1C=CC=CC=1.C1C=CC(CC(N[C@H]2C(=O)N3[C@@H](C(S[C@@]23[H])(C)C)C(=O)O)=O)=CC=1.C1C=CC(CC(N[C@H]2C(=O)N3[C@@H](C(S[C@@]23[H])(C)C)C(=O)O)=O)=CC=1 |
LogP | 5.72700 |
---|---|
PSA | 248.08000 |
熔点 | 133-136°C |
比旋光度 | D25 +206° (c = 0.105 in formamide) |
精确分子量 | 908.36000 |
---|
EINECS | 216-260-5 |
---|
SMILES
C(CNCC1=CC=CC=C1)NCC2=CC=CC=C2.C1=CC=C(C=C1)CC(=O)NC2C3N(C2=O)C(C(O)=O)C(C)(C)S3.C1=CC=C(C=C1)CC(=O)NC2C3N(C2=O)C(C(O)=O)C(C)(C)S3