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

• ChemBase编号: 379964
• 分子式: C29H27N3O3S
• 平均质量: 497.60798
• 单一同位素质量: 497.17731274
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cc(sc1)C(=O)C)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C29H27N3O3S/c1-17-6-9-23-22(4-3-5-25(23)30-17)24-12-20-15-31(28(34)21-13-27(18(2)33)36-16-21)11-10-26(20)32(29(24)35)14-19-7-8-19/h3-6,9,12-13,16,19H,7-8,10-11,14-15H2,1-2H3
• InChIKey: XIKGTWPSUSPPRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-acetylthiophene-3-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-(5-acetylthiophene-3-carbonyl)-1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(5-acetyl-3-thienyl)carbonyl]-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

• Acid pKa: 14.763347
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.912232
• LogD (pH = 7.4): 2.9345691
• Log P: 2.9348617
• 摩尔折射率: 141.8337 cm^3
• 极化性: 54.250057 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -6.54
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5