(4aS,8aR)-6-(2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 820585
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCOC)CC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C20H29N3O4/c1-13-11-17(24)19(14(2)21-13)20(26)22-9-7-16-15(12-22)5-6-18(25)23(16)8-4-10-27-3/h11,15-16H,4-10,12H2,1-3H3,(H,21,24)/t15-,16+/m0/s1
• InChIKey: MLWPWLQUIDARSN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yl)carbonyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.783289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5562023
• LogD (pH = 7.4): -0.5562179
• Log P: -0.5562008
• 摩尔折射率: 105.2158 cm^3
• 极化性: 39.25165 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.91
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5