N-(2-methylpropyl)-5-oxo-1-(pyridin-4-ylmethyl)-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 318802
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C1(C(=O)N(Cc2cscc2)CC(C)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: CC(CN(C(=O)C1CC(=O)N(C1)Cc1ccncc1)Cc1cscc1)C
• InChI: InChI=1S/C20H25N3O2S/c1-15(2)10-23(12-17-5-8-26-14-17)20(25)18-9-19(24)22(13-18)11-16-3-6-21-7-4-16/h3-8,14-15,18H,9-13H2,1-2H3
• InChIKey: VJBDAWLYZBJOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-5-oxo-1-(pyridin-4-ylmethyl)-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-5-oxo-1-(pyridin-4-ylmethyl)-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-isobutyl-5-oxo-1-(pyridin-4-ylmethyl)-N-(3-thienylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8095431
• LogD (pH = 7.4): 1.9175276
• Log P: 1.9191473
• 摩尔折射率: 102.7744 cm^3
• 极化性: 39.620804 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 3.04
• LOG S: -3.21
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7