(4aR,8aS)-6-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-[2-(2-fluorophenyl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 447846
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(c(c(cc3)OC)C)OC)CC2)CCC1=O)CCc1c(F)cccc1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCc1ccccc1F
• InChI: InChI=1S/C26H33FN2O3/c1-18-24(31-2)10-8-21(26(18)32-3)17-28-14-13-23-20(16-28)9-11-25(30)29(23)15-12-19-6-4-5-7-22(19)27/h4-8,10,20,23H,9,11-17H2,1-3H3/t20-,23+/m1/s1
• InChIKey: QETCWAZKLHIUHJ-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-[2-(2-fluorophenyl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-[2-(2-fluorophenyl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(2,4-dimethoxy-3-methylbenzyl)-1-[2-(2-fluorophenyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0093728
• LogD (pH = 7.4): 2.7752461
• Log P: 3.793823
• 摩尔折射率: 124.5147 cm^3
• 极化性: 47.907112 Å^3
• 极化表面积: 42.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -3.27
• 极化表面积: 42.01 Å^2