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

• ChemBase编号: 618193
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1nc2c(n1C)cccc2)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-24-18-10-5-4-9-17(18)23-19(24)11-6-12-22-21(27)15-13-20(26)25(14-15)16-7-2-3-8-16/h4-5,9-10,15-16H,2-3,6-8,11-14H2,1H3,(H,22,27)
• InChIKey: FTWBMCHTRTVISV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.783662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4431986
• LogD (pH = 7.4): 1.6244642
• Log P: 1.6274018
• 摩尔折射率: 103.5738 cm^3
• 极化性: 41.30257 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: 1.97
• LOG S: -3.57
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6