1-cyclopentyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 327941
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c([nH]1)ccc(c2)C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H26N4O2/c1-13-6-7-16-17(10-13)23-18(22-16)8-9-21-20(26)14-11-19(25)24(12-14)15-4-2-3-5-15/h6-7,10,14-15H,2-5,8-9,11-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: SEIQFSTXSHWKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.076041
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1883554
• LogD (pH = 7.4): 1.6183155
• Log P: 1.6284859
• 摩尔折射率: 98.9633 cm^3
• 极化性: 39.46148 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.72
• LOG S: -3.25
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5