3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 352908
• 分子式: C21H21F4N3O2
• 平均质量: 423.4039528
• 单一同位素质量: 423.15698981
• SMILES: C(C(F)(F)F)(NC(=O)CCC1(NC(=O)CC1)Cc1ccc(F)cc1)c1ncccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H21F4N3O2/c22-15-6-4-14(5-7-15)13-20(11-9-18(30)28-20)10-8-17(29)27-19(21(23,24)25)16-3-1-2-12-26-16/h1-7,12,19H,8-11,13H2,(H,27,29)(H,28,30)
• InChIKey: YXDYLLUIWFCAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.791394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7271113
• LogD (pH = 7.4): 2.720086
• Log P: 2.7354786
• 摩尔折射率: 100.7885 cm^3
• 极化性: 38.14945 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.9
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7