N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 843668
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: C1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)C1CC(=O)N(C1)Cc1ccccn1)C
• InChI: InChI=1S/C20H20FN5O2/c1-25(12-18-23-16-6-5-14(21)9-17(16)24-18)20(28)13-8-19(27)26(10-13)11-15-4-2-3-7-22-15/h2-7,9,13H,8,10-12H2,1H3,(H,23,24)
• InChIKey: JJLUTPPAQYMUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.069265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31052473
• LogD (pH = 7.4): 0.47540978
• Log P: 0.47800052
• 摩尔折射率: 99.8561 cm^3
• 极化性: 39.42662 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.23
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5