(4aS,8aR)-1-butyl-6-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 432163
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCC)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H24N4O3/c1-2-3-7-20-13-6-8-19(10-11(13)4-5-14(20)21)15(22)12-9-17-16(23)18-12/h9,11,13H,2-8,10H2,1H3,(H2,17,18,23)/t11-,13+/m0/s1
• InChIKey: HNPAEXZZLVGADT-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.123422
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2507716
• LogD (pH = 7.4): -0.2581921
• Log P: -0.25067484
• 摩尔折射率: 85.5015 cm^3
• 极化性: 32.59544 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.99
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4