(4aS,8aR)-6-(4-methyl-1H-imidazole-5-carbonyl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 523971
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3ccccc3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C21H26N4O2/c1-15-20(23-14-22-15)21(27)24-11-10-18-17(13-24)7-8-19(26)25(18)12-9-16-5-3-2-4-6-16/h2-6,14,17-18H,7-13H2,1H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: DGZVSQNVVUPCIK-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.923482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6111544
• LogD (pH = 7.4): 0.74042827
• Log P: 0.7425391
• 摩尔折射率: 104.0836 cm^3
• 极化性: 39.51334 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.74
• LOG S: -3.36
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4