5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-(2,3-dihydro-1H-inden-4-yl)thiophene-2-carboxamide

• ChemBase编号: 854152
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: N1(C(=O)C2CC2)C(c2sc(C(=O)Nc3c4c(CCC4)ccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1cccc2c1CCC2)C1CC1
• InChI: InChI=1S/C22H24N2O2S/c25-21(23-17-7-2-5-14-4-1-6-16(14)17)20-12-11-19(27-20)18-8-3-13-24(18)22(26)15-9-10-15/h2,5,7,11-12,15,18H,1,3-4,6,8-10,13H2,(H,23,25)
• InChIKey: WXOGTUNVVBZFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-(2,3-dihydro-1H-inden-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-(2,3-dihydro-1H-inden-4-yl)thiophene-2-carboxamide
• 别名: 5-[1-(cyclopropylcarbonyl)-2-pyrrolidinyl]-N-(2,3-dihydro-1H-inden-4-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.49151
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.531789
• LogD (pH = 7.4): 4.5317855
• Log P: 4.531789
• 摩尔折射率: 108.571 cm^3
• 极化性: 40.73395 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.27
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4