(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-fluoro-4-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 514552
• 分子式: C24H27FN2O4
• 平均质量: 426.4805832
• 单一同位素质量: 426.19548557
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(cc(cc3)OC)F)CC2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27FN2O4/c1-29-19-5-3-17(20(25)11-19)13-26-9-8-21-18(14-26)4-7-24(28)27(21)12-16-2-6-22-23(10-16)31-15-30-22/h2-3,5-6,10-11,18,21H,4,7-9,12-15H2,1H3/t18-,21+/m1/s1
• InChIKey: HNEMRSYKXPZDLI-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-fluoro-4-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-fluoro-4-methoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluoro-4-methoxybenzyl)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): 0.3991858
• LogD (pH = 7.4): 2.14977
• Log P: 2.7726452
• 摩尔折射率: 114.0222 cm^3
• 极化性: 44.27073 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -1.09
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4