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

• ChemBase编号: 315370
• 分子式: C30H27N3O4
• 平均质量: 493.55308
• 单一同位素质量: 493.20015636
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cc3c(OCO3)cc1)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H27N3O4/c1-18-5-9-23-22(3-2-4-25(23)31-18)24-13-21-16-32(12-11-26(21)33(30(24)35)15-19-6-7-19)29(34)20-8-10-27-28(14-20)37-17-36-27/h2-5,8-10,13-14,19H,6-7,11-12,15-17H2,1H3
• InChIKey: OPKDNPLDVOQDAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0649364
• LogD (pH = 7.4): 3.0872736
• Log P: 3.0875664
• 摩尔折射率: 140.3079 cm^3
• 极化性: 54.299664 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.94
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4