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

• ChemBase编号: 625027
• 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)c3cc(ncc3)OC)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C20H25N5O3/c1-28-18-10-14(4-7-22-18)20(27)24-8-6-17-15(12-24)2-3-19(26)25(17)9-5-16-11-21-13-23-16/h4,7,10-11,13,15,17H,2-3,5-6,8-9,12H2,1H3,(H,21,23)/t15-,17+/m0/s1
• InChIKey: BKLALEPEVANZGS-DOTOQJQBSA-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-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methoxypyridine-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methoxyisonicotinoyl)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): -0.8489395
• LogD (pH = 7.4): -0.111900635
• Log P: -0.059894897
• 摩尔折射率: 103.6566 cm^3
• 极化性: 39.40485 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: 0.33
• LOG S: -3.59
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5