N-cyclopentyl-5-{1-[2-(pyridin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 337605
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)Cc2cnccc2)C(c2sc(C(=O)NC3CCCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NC1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O2S/c25-20(13-15-5-3-11-22-14-15)24-12-4-8-17(24)18-9-10-19(27-18)21(26)23-16-6-1-2-7-16/h3,5,9-11,14,16-17H,1-2,4,6-8,12-13H2,(H,23,26)
• InChIKey: CVMZVBRUWKKREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-{1-[2-(pyridin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-cyclopentyl-5-{1-[2-(pyridin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-cyclopentyl-5-[1-(3-pyridinylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.062458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6170743
• LogD (pH = 7.4): 2.696961
• Log P: 2.698108
• 摩尔折射率: 105.7104 cm^3
• 极化性: 40.542603 Å^3

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.47