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

• ChemBase编号: 862444
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1([C@H]2[C@H](CN(Cc3ncc[nH]3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H30N4O/c25-20-7-6-17-14-23(15-19-21-10-11-22-19)12-9-18(17)24(20)13-8-16-4-2-1-3-5-16/h4,10-11,17-18H,1-3,5-9,12-15H2,(H,21,22)/t17-,18+/m0/s1
• InChIKey: OTCBBATVNQTQBM-ZWKOTPCHSA-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-imidazol-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1H-imidazol-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(1H-imidazol-2-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.618486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08467062
• LogD (pH = 7.4): 1.2609577
• Log P: 1.469923
• 摩尔折射率: 100.5179 cm^3
• 极化性: 38.754665 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.17
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5