N-{[7-(3-cyclopentylpropanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 371777
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: N1(C(=O)CCC2CCCC2)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C)CCC1CCCC1
• InChI: InChI=1S/C23H29N3O2S/c1-16-21(13-25-23(28)18-9-11-29-15-18)20-8-10-26(14-19(20)12-24-16)22(27)7-6-17-4-2-3-5-17/h9,11-12,15,17H,2-8,10,13-14H2,1H3,(H,25,28)
• InChIKey: DBPUIMDAZQYSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-cyclopentylpropanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: N-{[7-(3-cyclopentylpropanoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• 别名: N-{[7-(3-cyclopentylpropanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8056386
• LogD (pH = 7.4): 2.973785
• Log P: 2.9764583
• 摩尔折射率: 116.0869 cm^3
• 极化性: 44.13081 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -6.08
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6