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

• ChemBase编号: 347820
• 分子式: C27H24F3N3O3
• 平均质量: 495.4929696
• 单一同位素质量: 495.1769763
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1c2c(nccc2)ccc1)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F)Cc1cccc2c1cccn2
• InChI: InChI=1S/C27H24F3N3O3/c1-32(16-17-5-2-9-22-21(17)8-4-12-31-22)23(34)14-26(15-24(35)33(25(26)36)20-10-11-20)18-6-3-7-19(13-18)27(28,29)30/h2-9,12-13,20H,10-11,14-16H2,1H3
• InChIKey: SRUPRZGPABXBPO-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-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.577639
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4352012
• LogD (pH = 7.4): 3.4530535
• Log P: 3.4532862
• 摩尔折射率: 125.9494 cm^3
• 极化性: 48.799232 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: 3.25
• LOG S: -5.02
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6