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

• ChemBase编号: 384973
• 分子式: C28H31N3O
• 平均质量: 425.56524
• 单一同位素质量: 425.24671263
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(c3c(C)cccc3)cc2)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccnc1)CCN(C2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C28H31N3O/c1-21-5-2-3-7-26(21)24-10-8-22(9-11-24)18-30-16-14-27-25(20-30)12-13-28(32)31(27)19-23-6-4-15-29-17-23/h2-11,15,17,25,27H,12-14,16,18-20H2,1H3/t25-,27+/m1/s1
• InChIKey: IZTCKFANKIHNDE-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{[4-(2-methylphenyl)phenyl]methyl}-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{[4-(2-methylphenyl)phenyl]methyl}-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(2'-methyl-4-biphenylyl)methyl]-1-(3-pyridinylmethyl)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): 0.7716284
• LogD (pH = 7.4): 2.350701
• Log P: 4.107355
• 摩尔折射率: 129.5962 cm^3
• 极化性: 51.511887 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -3.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5