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

• ChemBase编号: 317276
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1nc2c([nH]1)cccc2)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N5O2/c27-20-11-16(14-26(20)13-15-5-3-9-22-12-15)21(28)23-10-4-8-19-24-17-6-1-2-7-18(17)25-19/h1-3,5-7,9,12,16H,4,8,10-11,13-14H2,(H,23,28)(H,24,25)
• InChIKey: DGDYSTZOUGVKIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.596077 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.834258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24597065
• LogD (pH = 7.4): 0.5507256
• Log P: 0.5558246
• 摩尔折射率: 104.7196 cm^3

Provided by Chembridge

• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -2.15