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

• ChemBase编号: 468676
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncc[nH]3)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C20H24N4O2/c25-18-7-6-16-14-23(20(26)19-21-10-11-22-19)12-9-17(16)24(18)13-8-15-4-2-1-3-5-15/h1-5,10-11,16-17H,6-9,12-14H2,(H,21,22)/t16-,17+/m0/s1
• InChIKey: QWDDUVGNLOBLKO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.824813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0664064
• LogD (pH = 7.4): 1.0671147
• Log P: 1.0687127
• 摩尔折射率: 99.0918 cm^3
• 极化性: 37.753754 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: 1.38
• LOG S: -2.95
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4