N-[(5-methylthiophen-2-yl)methyl]-5-oxo-1-(propan-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 472355
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C1(C(=O)N(Cc2sc(cc2)C)Cc2ncccc2)CN(C(=O)C1)C(C)C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C1CN(C(=O)C1)C(C)C)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O2S/c1-14(2)23-11-16(10-19(23)24)20(25)22(12-17-6-4-5-9-21-17)13-18-8-7-15(3)26-18/h4-9,14,16H,10-13H2,1-3H3
• InChIKey: RZNZLXDDRJXHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-5-oxo-1-(propan-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(5-methylthiophen-2-yl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-isopropyl-N-[(5-methyl-2-thienyl)methyl]-5-oxo-N-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2903275
• LogD (pH = 7.4): 2.3077717
• Log P: 2.3079991
• 摩尔折射率: 102.5158 cm^3
• 极化性: 39.54541 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.51
• LOG S: -1.9
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6