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

• ChemBase编号: 448876
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3nc[nH]c3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C19H26N6O2/c1-2-14-9-16(23-22-14)19(27)24-7-6-17-13(11-24)3-4-18(26)25(17)8-5-15-10-20-12-21-15/h9-10,12-13,17H,2-8,11H2,1H3,(H,20,21)(H,22,23)/t13-,17+/m0/s1
• InChIKey: NPNJMYPKTQYGMI-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.784727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0120876
• LogD (pH = 7.4): -0.2766682
• Log P: -0.2229176
• 摩尔折射率: 101.8201 cm^3
• 极化性: 38.199596 Å^3
• 极化表面积: 97.98 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: -0.76
• LOG S: -2.56
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 5