5-(1-cyclopentylpyrrolidin-2-yl)-N-[3-(pyridin-2-yl)propyl]thiophene-2-carboxamide

• ChemBase编号: 558055
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: c1(sc(C(=O)NCCCc2ncccc2)cc1)C1N(C2CCCC2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C1CCCC1)NCCCc1ccccn1
• InChI: InChI=1S/C22H29N3OS/c26-22(24-15-5-8-17-7-3-4-14-23-17)21-13-12-20(27-21)19-11-6-16-25(19)18-9-1-2-10-18/h3-4,7,12-14,18-19H,1-2,5-6,8-11,15-16H2,(H,24,26)
• InChIKey: LAACPXMTXQHRMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7011679
• LogD (pH = 7.4): 2.3227801
• Log P: 3.9684927
• 摩尔折射率: 110.2621 cm^3
• 极化性: 42.688267 Å^3
• 极化表面积: 45.23 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: 3.52
• LOG S: -3.7
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7