(4aS,8aR)-6-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 648139
• 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(=O)[nH]c(c(c1)C)C
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H29N3O4/c1-13-11-16(19(25)21-14(13)2)20(26)22-9-7-17-15(12-22)5-6-18(24)23(17)8-4-10-27-3/h11,15,17H,4-10,12H2,1-3H3,(H,21,25)/t15-,17+/m0/s1
• InChIKey: TWCHOODWJAGZNM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.002623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7718045
• LogD (pH = 7.4): -0.77189803
• Log P: -0.77180195
• 摩尔折射率: 104.1076 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: 0.03
• LOG S: -3.27
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5