(4aS,8aR)-6-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 565185
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)c2nc([nH]c2ccc1)C
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C20H26N4O2/c1-3-10-24-17-9-11-23(12-14(17)7-8-18(24)25)20(26)15-5-4-6-16-19(15)22-13(2)21-16/h4-6,14,17H,3,7-12H2,1-2H3,(H,21,22)/t14-,17+/m0/s1
• InChIKey: PKDSJTPHQCKYJL-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.50984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89032376
• LogD (pH = 7.4): 1.0819752
• Log P: 1.0851568
• 摩尔折射率: 99.916 cm^3
• 极化性: 39.25187 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.6
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3