(4S,4aS,8aR)-4-hydroxy-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-decahydroquinoline-1-carboxamide

• ChemBase编号: 737011
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)Nc2scnn2)[C@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1)Nc1nncs1
• InChI: InChI=1S/C18H22N4O2S/c23-17(20-16-21-19-12-25-16)22-11-10-18(24,13-6-2-1-3-7-13)14-8-4-5-9-15(14)22/h1-3,6-7,12,14-15,24H,4-5,8-11H2,(H,20,21,23)/t14-,15+,18+/m0/s1
• InChIKey: PYHAKOBDIZGDCH-HDMKZQKVSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aR)-4-hydroxy-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-decahydroquinoline-1-carboxamide
• IUPAC传统名: (4S,4aS,8aR)-4-hydroxy-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-octahydroquinoline-1-carboxamide
• 别名: (4S*,4aS*,8aR*)-4-hydroxy-4-phenyl-N-1,3,4-thiadiazol-2-yloctahydroquinoline-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.199919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1496155
• LogD (pH = 7.4): 2.1489704
• Log P: 2.149624
• 摩尔折射率: 98.5801 cm^3
• 极化性: 36.791424 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.74
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2