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

• ChemBase编号: 700195
• 分子式: C29H27N3O2
• 平均质量: 449.54358
• 单一同位素质量: 449.21032712
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1ccccc1)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C29H27N3O2/c1-19-10-13-24-23(8-5-9-26(24)30-19)25-16-22-18-31(28(33)21-6-3-2-4-7-21)15-14-27(22)32(29(25)34)17-20-11-12-20/h2-10,13,16,20H,11-12,14-15,17-18H2,1H3
• InChIKey: PWWYWFQALXGMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-benzoyl-1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-benzoyl-1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-benzoyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.441703
• LogD (pH = 7.4): 3.4640403
• Log P: 3.4643328
• 摩尔折射率: 134.541 cm^3
• 极化性: 51.87081 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 4.31
• LOG S: -6.67
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4