5-[1-(2-methylpropyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide

• ChemBase编号: 478110
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: s1c(C2N(CC(C)C)CCC2)ccc1C(=O)Nc1cnccc1
• Canonical SMILES: CC(CN1CCCC1c1ccc(s1)C(=O)Nc1cccnc1)C
• InChI: InChI=1S/C18H23N3OS/c1-13(2)12-21-10-4-6-15(21)16-7-8-17(23-16)18(22)20-14-5-3-9-19-11-14/h3,5,7-9,11,13,15H,4,6,10,12H2,1-2H3,(H,20,22)
• InChIKey: SCKSUSVTTVNSRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methylpropyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-methylpropyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide
• 别名: 5-(1-isobutyl-2-pyrrolidinyl)-N-3-pyridinyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.790164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39635664
• LogD (pH = 7.4): 2.0789666
• Log P: 3.5440435
• 摩尔折射率: 95.6067 cm^3
• 极化性: 36.23627 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.52
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5