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

• ChemBase编号: 499337
• 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)Cc2cc(c3c(C)cccc3)ccc2)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccnc1)CCN(C2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C28H31N3O/c1-21-6-2-3-10-26(21)24-9-4-7-22(16-24)18-30-15-13-27-25(20-30)11-12-28(32)31(27)19-23-8-5-14-29-17-23/h2-10,14,16-17,25,27H,11-13,15,18-20H2,1H3/t25-,27+/m1/s1
• InChIKey: XHMMBAZAAGEPMW-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{[3-(2-methylphenyl)phenyl]methyl}-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{[3-(2-methylphenyl)phenyl]methyl}-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(2'-methyl-3-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): 0.7435476
• LogD (pH = 7.4): 2.2823172
• Log P: 4.107355
• 摩尔折射率: 129.5962 cm^3
• 极化性: 51.512142 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: -3.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5