5-[1-(cyclopentylmethyl)pyrrolidin-2-yl]-N-[(2-methylpyridin-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 788927
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: s1c(C2N(CC3CCCC3)CCC2)ccc1C(=O)NCc1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)CNC(=O)c1ccc(s1)C1CCCN1CC1CCCC1
• InChI: InChI=1S/C22H29N3OS/c1-16-13-18(10-11-23-16)14-24-22(26)21-9-8-20(27-21)19-7-4-12-25(19)15-17-5-2-3-6-17/h8-11,13,17,19H,2-7,12,14-15H2,1H3,(H,24,26)
• InChIKey: CCJCZGKIKLRMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclopentylmethyl)pyrrolidin-2-yl]-N-[(2-methylpyridin-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(cyclopentylmethyl)pyrrolidin-2-yl]-N-[(2-methylpyridin-4-yl)methyl]thiophene-2-carboxamide
• 别名: 5-[1-(cyclopentylmethyl)-2-pyrrolidinyl]-N-[(2-methyl-4-pyridinyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.892407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09564639
• LogD (pH = 7.4): 1.942859
• Log P: 3.8077297
• 摩尔折射率: 110.6522 cm^3
• 极化性: 42.60889 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6