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

• ChemBase编号: 361589
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: N1(C(=O)CCC2CCCC2)Cc2c(c(CNC(=O)Cc3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)CCC1CCCC1
• InChI: InChI=1S/C24H31N3O2S/c1-17-22(15-26-23(28)13-20-7-4-12-30-20)21-10-11-27(16-19(21)14-25-17)24(29)9-8-18-5-2-3-6-18/h4,7,12,14,18H,2-3,5-6,8-11,13,15-16H2,1H3,(H,26,28)
• InChIKey: HMFBUXMCXYOJDF-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}-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-{[7-(3-cyclopentylpropanoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-2-yl)acetamide
• 别名: N-{[7-(3-cyclopentylpropanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.093737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9182253
• LogD (pH = 7.4): 3.0863893
• Log P: 3.0890632
• 摩尔折射率: 119.9224 cm^3
• 极化性: 46.17258 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.76
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7