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

• ChemBase编号: 683976
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1([C@H]2[C@H](CN(CC2)CC(C)C)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: CC(CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1)C
• InChI: InChI=1S/C17H28N4O/c1-13(2)10-20-7-6-16-14(11-20)3-4-17(22)21(16)8-5-15-9-18-12-19-15/h9,12-14,16H,3-8,10-11H2,1-2H3,(H,18,19)/t14-,16+/m0/s1
• InChIKey: MIIPBLQWRYTVGF-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.10207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3510683
• LogD (pH = 7.4): -1.6005032
• Log P: 0.88422567
• 摩尔折射率: 87.8393 cm^3
• 极化性: 34.199623 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.82
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5