N-[2-(3,5-difluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 434543
• 分子式: C19H19F2N3O2
• 平均质量: 359.3698664
• 单一同位素质量: 359.1445333
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cc(cc(c1)F)F)Cc1ccncc1
• Canonical SMILES: Fc1cc(CCNC(=O)C2CN(C(=O)C2)Cc2ccncc2)cc(c1)F
• InChI: InChI=1S/C19H19F2N3O2/c20-16-7-14(8-17(21)10-16)3-6-23-19(26)15-9-18(25)24(12-15)11-13-1-4-22-5-2-13/h1-2,4-5,7-8,10,15H,3,6,9,11-12H2,(H,23,26)
• InChIKey: PLEXFKUNRSMAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-difluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-difluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(3,5-difluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.062587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1351873
• LogD (pH = 7.4): 1.2431713
• Log P: 1.244791
• 摩尔折射率: 92.2155 cm^3
• 极化性: 34.845615 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.12
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6