3-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 837872
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(no1)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-21-18(25)19-22-17(23-27-19)13-24-12-11-20(26,14-7-3-2-4-8-14)15-9-5-6-10-16(15)24/h2-4,7-8,15-16,26H,5-6,9-13H2,1H3,(H,21,25)/t15-,16-,20+/m0/s1
• InChIKey: WHRCNUDEFXJHBQ-TWOQFEAHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.608532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8383944
• LogD (pH = 7.4): 1.7673198
• Log P: 1.8110272
• 摩尔折射率: 102.5643 cm^3
• 极化性: 38.842484 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.17
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4