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

• ChemBase编号: 733315
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H25N3O4/c1-25-10-2-8-21-15-7-9-20(12-14(15)4-6-17(21)23)18(24)13-3-5-16(22)19-11-13/h3,5,11,14-15H,2,4,6-10,12H2,1H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: CHSHKXDXWOTQTA-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3694302
• LogD (pH = 7.4): -1.3696752
• Log P: -1.3694252
• 摩尔折射率: 93.9314 cm^3
• 极化性: 35.584938 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: -1.15
• LOG S: -2.06
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5