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

• ChemBase编号: 769324
• 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)n(cnc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)C(=O)c1cncn1C
• InChI: InChI=1S/C21H26N4O2/c1-23-15-22-13-19(23)21(27)24-11-10-18-17(14-24)7-8-20(26)25(18)12-9-16-5-3-2-4-6-16/h2-6,13,15,17-18H,7-12,14H2,1H3/t17-,18+/m0/s1
• InChIKey: OYVBPFMXLVBDPV-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7240121
• LogD (pH = 7.4): 0.833084
• Log P: 0.834845
• 摩尔折射率: 104.3888 cm^3
• 极化性: 39.508278 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.24
• LOG S: -2.93
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4