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

• ChemBase编号: 420560
• 分子式: C25H31FN2O2
• 平均质量: 410.5242432
• 单一同位素质量: 410.23695646
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(cc2)OCC)CCC1=O)CCc1c(F)cccc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCc1ccccc1F
• InChI: InChI=1S/C25H31FN2O2/c1-2-30-22-10-7-19(8-11-22)17-27-15-14-24-21(18-27)9-12-25(29)28(24)16-13-20-5-3-4-6-23(20)26/h3-8,10-11,21,24H,2,9,12-18H2,1H3/t21-,24+/m1/s1
• InChIKey: UVORHYOTIPMCGJ-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(4-ethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(4-ethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(4-ethoxybenzyl)-1-[2-(2-fluorophenyl)ethyl]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): 0.7624681
• LogD (pH = 7.4): 2.46479
• Log P: 3.7948809
• 摩尔折射率: 117.7589 cm^3
• 极化性: 45.460632 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.22
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5