(4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 852176
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c([nH]nc1C)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1nc[nH]c1)CCN(C2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H28N6O/c1-13-17(14(2)23-22-13)11-24-7-6-18-15(10-24)3-4-19(26)25(18)8-5-16-9-20-12-21-16/h9,12,15,18H,3-8,10-11H2,1-2H3,(H,20,21)(H,22,23)/t15-,18+/m0/s1
• InChIKey: ZBEWUOPEMBIDRS-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8198044
• LogD (pH = 7.4): -1.3788428
• Log P: -4.8890867E-4
• 摩尔折射率: 102.1363 cm^3
• 极化性: 38.60609 Å^3
• 极化表面积: 80.91 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: 0.68
• LOG S: -2.38
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5