1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-(2-phenoxyacetyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 340396
• 分子式: C30H29N3O3
• 平均质量: 479.56956
• 单一同位素质量: 479.2208918
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C(=O)COc1ccccc1)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C)COc1ccccc1
• InChI: InChI=1S/C30H29N3O3/c1-20-10-13-25-24(8-5-9-27(25)31-20)26-16-22-18-32(29(34)19-36-23-6-3-2-4-7-23)15-14-28(22)33(30(26)35)17-21-11-12-21/h2-10,13,16,21H,11-12,14-15,17-19H2,1H3
• InChIKey: LXQGXPQNZHZWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-(2-phenoxyacetyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-(2-phenoxyacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(2-methyl-5-quinolinyl)-6-(phenoxyacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.539309
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.104432
• LogD (pH = 7.4): 3.1267693
• Log P: 3.127062
• 摩尔折射率: 139.8326 cm^3
• 极化性: 54.593033 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -6.03
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6