(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methoxypyridine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 754958
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3c(nccc3)OC)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: COc1ncccc1C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1nc[nH]c1
• InChI: InChI=1S/C20H25N5O3/c1-28-19-16(3-2-8-22-19)20(27)24-9-7-17-14(12-24)4-5-18(26)25(17)10-6-15-11-21-13-23-15/h2-3,8,11,13-14,17H,4-7,9-10,12H2,1H3,(H,21,23)/t14-,17+/m0/s1
• InChIKey: KXGHLFKBWJHHEW-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methoxypyridine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methoxypyridine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(2-methoxypyridin-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84897786
• LogD (pH = 7.4): -0.11190112
• Log P: -0.059894897
• 摩尔折射率: 103.6566 cm^3
• 极化性: 39.407303 Å^3
• 极化表面积: 91.42 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: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.42
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5