6-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 507156
• 分子式: C30H33N3O5
• 平均质量: 515.60012
• 单一同位素质量: 515.24202117
• SMILES: c1(c(=O)[nH]c(cc1)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H33N3O5/c34-28(31-17-20-10-13-26-27(16-20)38-19-37-26)23-12-11-22(32-29(23)35)18-33-15-14-30(36,21-6-2-1-3-7-21)24-8-4-5-9-25(24)33/h1-3,6-7,10-13,16,24-25,36H,4-5,8-9,14-15,17-19H2,(H,31,34)(H,32,35)/t24-,25-,30+/m0/s1
• InChIKey: DJVWFBWSNJVXGW-SAGWHXFDSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]methyl}-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.186461
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.26134583
• LogD (pH = 7.4): 1.4915481
• Log P: 2.4519231
• 摩尔折射率: 144.6921 cm^3
• 极化性: 55.58342 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.99
• LOG S: -5.67
• 极化表面积: 103.89 Å^2
• 可自由旋转的化学键: 6