(4aS,8aR)-1-(4-hydroxybutyl)-6-(4-methyl-1H-imidazole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 694211
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nc(c[nH]1)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C17H26N4O3/c1-12-10-18-16(19-12)17(24)20-8-6-14-13(11-20)4-5-15(23)21(14)7-2-3-9-22/h10,13-14,22H,2-9,11H2,1H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: PFIUUYPVPFKULL-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.242803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9276387
• LogD (pH = 7.4): -0.9259139
• Log P: -0.925831
• 摩尔折射率: 90.118 cm^3
• 极化性: 34.279472 Å^3
• 极化表面积: 89.53 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: 2
• Log P: -0.46
• LOG S: -2.56
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5