2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 372879
• 分子式: C23H22F3N3O3
• 平均质量: 445.4342896
• 单一同位素质量: 445.16132624
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ncccc1)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(Cc1ccccn1)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H22F3N3O3/c1-28(14-17-7-2-3-10-27-17)19(30)12-22(13-20(31)29(21(22)32)18-8-9-18)15-5-4-6-16(11-15)23(24,25)26/h2-7,10-11,18H,8-9,12-14H2,1H3
• InChIKey: OFMGYIKHGZHFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.577637
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1417315
• LogD (pH = 7.4): 2.1592033
• Log P: 2.159431
• 摩尔折射率: 109.349 cm^3
• 极化性: 41.42681 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -5.52
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6