(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(2-methoxybenzoyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 324901
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3c(OC)cccc3)CC2)CCC1=O)CCc1c(F)cccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2CCc1ccccc1F
• InChI: InChI=1S/C24H27FN2O3/c1-30-22-9-5-3-7-19(22)24(29)26-14-13-21-18(16-26)10-11-23(28)27(21)15-12-17-6-2-4-8-20(17)25/h2-9,18,21H,10-16H2,1H3/t18-,21+/m1/s1
• InChIKey: VFYNMMRZZQCELJ-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(2-methoxybenzoyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(2-methoxybenzoyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(2-fluorophenyl)ethyl]-6-(2-methoxybenzoyl)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): 2.7946682
• LogD (pH = 7.4): 2.7946684
• Log P: 2.7946684
• 摩尔折射率: 113.3394 cm^3
• 极化性: 43.109222 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.77
• LOG S: -3.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4