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

• ChemBase编号: 568565
• 分子式: C27H27F3N2O
• 平均质量: 452.5112896
• 单一同位素质量: 452.20754815
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c4c(ccc3)cccc4)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1ccc(cc1)C(F)(F)F)CCN(C2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H27F3N2O/c28-27(29,30)23-11-8-19(9-12-23)16-32-25-14-15-31(18-22(25)10-13-26(32)33)17-21-6-3-5-20-4-1-2-7-24(20)21/h1-9,11-12,22,25H,10,13-18H2/t22-,25+/m1/s1
• InChIKey: GEQJNYIUGDXDDK-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(naphthalen-1-ylmethyl)-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(naphthalen-1-ylmethyl)-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(1-naphthylmethyl)-1-[4-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6236038
• LogD (pH = 7.4): 2.8296487
• Log P: 5.0317063
• 摩尔折射率: 123.9996 cm^3
• 极化性: 47.997505 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.4
• LOG S: -4.27
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4