(4aR,8aS)-6-[(4-ethoxyphenyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 519081
• 分子式: C25H29F3N2O2
• 平均质量: 446.5051696
• 单一同位素质量: 446.21811284
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(cc2)OCC)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O2/c1-2-32-22-10-5-18(6-11-22)15-29-14-13-23-20(17-29)7-12-24(31)30(23)16-19-3-8-21(9-4-19)25(26,27)28/h3-6,8-11,20,23H,2,7,12-17H2,1H3/t20-,23+/m1/s1
• InChIKey: FPNOSPYCSPYEES-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(4-ethoxyphenyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(4-ethoxyphenyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(4-ethoxybenzyl)-1-[4-(trifluoromethyl)benzyl]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): 1.1997759
• LogD (pH = 7.4): 2.8980236
• Log P: 4.2413664
• 摩尔折射率: 118.7612 cm^3
• 极化性: 44.928474 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: 4.67
• LOG S: -5.04
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4