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

• ChemBase编号: 787046
• 分子式: C26H33FN2O4
• 平均质量: 456.5496232
• 单一同位素质量: 456.24243577
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(c(c(cc3)OC)OC)OC)CC2)CCC1=O)CCc1cc(F)ccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCc1cccc(c1)F
• InChI: InChI=1S/C26H33FN2O4/c1-31-23-9-7-20(25(32-2)26(23)33-3)17-28-13-12-22-19(16-28)8-10-24(30)29(22)14-11-18-5-4-6-21(27)15-18/h4-7,9,15,19,22H,8,10-14,16-17H2,1-3H3/t19-,22+/m1/s1
• InChIKey: KZHFWGINBGVPSS-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.67054886
• LogD (pH = 7.4): 2.4329095
• Log P: 3.1227303
• 摩尔折射率: 125.9367 cm^3
• 极化性: 48.67342 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.15
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5