1-methyl-3-(3-phenylphenyl)-6-[3-(pyridin-2-yl)propanoyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 846603
• 分子式: C29H27N3O2
• 平均质量: 449.54358
• 单一同位素质量: 449.21032712
• SMILES: c12c(n(c(=O)c(c1)c1cc(c3ccccc3)ccc1)C)CCN(C2)C(=O)CCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2C)c1cccc(c1)c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C29H27N3O2/c1-31-27-15-17-32(28(33)14-13-25-12-5-6-16-30-25)20-24(27)19-26(29(31)34)23-11-7-10-22(18-23)21-8-3-2-4-9-21/h2-12,16,18-19H,13-15,17,20H2,1H3
• InChIKey: OQISTOHSSQNNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(3-phenylphenyl)-6-[3-(pyridin-2-yl)propanoyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-methyl-3-(3-phenylphenyl)-6-[3-(pyridin-2-yl)propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-biphenylyl)-1-methyl-6-[3-(2-pyridinyl)propanoyl]-5,6,7,8-tetrahydro-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): 3.0767741
• LogD (pH = 7.4): 3.1223185
• Log P: 3.1229336
• 摩尔折射率: 135.2941 cm^3
• 极化性: 52.66394 Å^3
• 极化表面积: 53.51 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: 3.0
• LOG S: -6.36
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5