N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 552432
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)C1CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H23N5O2/c1-25-18-8-3-2-7-17(18)24-19(25)9-11-23-21(28)15-12-20(27)26(13-15)14-16-6-4-5-10-22-16/h2-8,10,15H,9,11-14H2,1H3,(H,23,28)
• InChIKey: RCZNSEYLUMVKBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.412873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.379393
• LogD (pH = 7.4): 0.5693227
• Log P: 0.57231134
• 摩尔折射率: 104.3391 cm^3
• 极化性: 41.515965 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.04
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6