(4aS,8aR)-6-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 645925
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1([nH]c(nc1C)CC)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C19H32N4O2/c1-3-18-20-14(2)16(21-18)13-22-10-8-17-15(12-22)6-7-19(25)23(17)9-4-5-11-24/h15,17,24H,3-13H2,1-2H3,(H,20,21)/t15-,17+/m0/s1
• InChIKey: XJQJGFSMYQJRFP-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.450197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.030963
• LogD (pH = 7.4): -0.83113533
• Log P: 0.08363013
• 摩尔折射率: 99.2568 cm^3
• 极化性: 38.352386 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.17
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7