(4aS,8aR)-1-butyl-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 674651
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C21H33N3O2/c1-5-7-11-24-19-10-12-22(14-17(19)8-9-20(24)25)21(26)18-13-15(3)23(6-2)16(18)4/h13,17,19H,5-12,14H2,1-4H3/t17-,19+/m0/s1
• InChIKey: ZJDLHFGGPXMPDJ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1798928
• LogD (pH = 7.4): 2.1798933
• Log P: 2.1798933
• 摩尔折射率: 105.8693 cm^3
• 极化性: 39.852783 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.02
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5