N-[1-(2,5-difluorophenyl)cyclopropyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 830046
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)C2CN(C(=O)C2)Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C20H19F2N3O2/c21-15-3-4-17(22)16(9-15)20(5-6-20)24-19(27)14-8-18(26)25(12-14)11-13-2-1-7-23-10-13/h1-4,7,9-10,14H,5-6,8,11-12H2,(H,24,27)
• InChIKey: GPUHWIXBXSCOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.087975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2731887
• LogD (pH = 7.4): 1.3444456
• Log P: 1.3454632
• 摩尔折射率: 94.5613 cm^3
• 极化性: 35.95955 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.77
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5