N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 388809
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: N(C(=O)C1CNCC1)(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C1CCNC1)Cc1ccncc1
• InChI: InChI=1S/C17H21N3OS/c1-13-2-3-16(22-13)12-20(11-14-4-7-18-8-5-14)17(21)15-6-9-19-10-15/h2-5,7-8,15,19H,6,9-12H2,1H3
• InChIKey: CODWUIWXDDXNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3221278
• LogD (pH = 7.4): -0.84468293
• Log P: 2.0219965
• 摩尔折射率: 88.9504 cm^3
• 极化性: 34.326702 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: 1.22
• LOG S: -1.24
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5