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

• ChemBase编号: 351675
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)O)OCC)CCC1=O)CCc1c(F)cccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCc1ccccc1F
• InChI: InChI=1S/C25H31FN2O3/c1-2-31-24-15-18(7-9-23(24)29)16-27-13-12-22-20(17-27)8-10-25(30)28(22)14-11-19-5-3-4-6-21(19)26/h3-7,9,15,20,22,29H,2,8,10-14,16-17H2,1H3/t20-,22+/m1/s1
• InChIKey: WGSXRVBROHJJFR-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.93067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68932545
• LogD (pH = 7.4): 2.451597
• Log P: 3.344151
• 摩尔折射率: 119.7398 cm^3
• 极化性: 46.072006 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.97
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5