(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1H-imidazole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 665175
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncc[nH]3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C20H28N4O2/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/h4,10-11,16-17H,1-3,5-9,12-14H2,(H,21,22)/t16-,17+/m0/s1
• InChIKey: FLKIBODZIMCFQZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1H-imidazole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1H-imidazole-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(1H-imidazol-2-ylcarbonyl)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): 1.1285906
• LogD (pH = 7.4): 1.1292992
• Log P: 1.1308972
• 摩尔折射率: 100.9972 cm^3
• 极化性: 38.24461 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: 2.11
• LOG S: -3.6
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4