N-[1-(3,5-difluorophenyl)cyclopropyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 380121
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: C1(NC(=O)C2CN(C(=O)C2)Cc2ccncc2)(c2cc(cc(c2)F)F)CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NC1(CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H19F2N3O2/c21-16-8-15(9-17(22)10-16)20(3-4-20)24-19(27)14-7-18(26)25(12-14)11-13-1-5-23-6-2-13/h1-2,5-6,8-10,14H,3-4,7,11-12H2,(H,24,27)
• InChIKey: SNUYWXXSEIMFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)cyclopropyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)cyclopropyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)cyclopropyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.212259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2358593
• LogD (pH = 7.4): 1.3438376
• Log P: 1.3454632
• 摩尔折射率: 94.5613 cm^3
• 极化性: 35.959057 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: 1.33
• LOG S: -1.74
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5