(4aR,8aS)-6-{[3-(benzyloxy)phenyl]methyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 484424
• 分子式: C30H31F3N2O2
• 平均质量: 508.5745496
• 单一同位素质量: 508.2337629
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(OCc3ccccc3)ccc2)CCC1=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccc(c1)C(F)(F)F)CCN(C2)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C30H31F3N2O2/c31-30(32,33)26-10-4-8-23(16-26)19-35-28-14-15-34(20-25(28)12-13-29(35)36)18-24-9-5-11-27(17-24)37-21-22-6-2-1-3-7-22/h1-11,16-17,25,28H,12-15,18-21H2/t25-,28+/m1/s1
• InChIKey: LXSAKYQQPNKRBO-NAKRPHOHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5853899
• LogD (pH = 7.4): 4.291456
• Log P: 5.609031
• 摩尔折射率: 138.6252 cm^3
• 极化性: 52.633507 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.91
• LOG S: -6.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7