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

• ChemBase编号: 770112
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)C1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: CCn1c(CCNC(=O)C2CC(=O)N(C2)C2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C21H28N4O2/c1-2-24-18-10-6-5-9-17(18)23-19(24)11-12-22-21(27)15-13-20(26)25(14-15)16-7-3-4-8-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,22,27)
• InChIKey: UVMILLVPJJWWQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.765855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.528461
• LogD (pH = 7.4): 1.6929443
• Log P: 1.6955485
• 摩尔折射率: 103.5674 cm^3
• 极化性: 41.30237 Å^3
• 极化表面积: 67.23 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: 2.28
• LOG S: -3.83
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6