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

• ChemBase编号: 492326
• 分子式: C22H21F3N2O3S
• 平均质量: 450.4739496
• 单一同位素质量: 450.1224982
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1cscc1)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(Cc1cscc1)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F3N2O3S/c1-26(12-14-7-8-31-13-14)18(28)10-21(11-19(29)27(20(21)30)17-5-6-17)15-3-2-4-16(9-15)22(23,24)25/h2-4,7-9,13,17H,5-6,10-12H2,1H3
• InChIKey: NZRNZGYURWHPKO-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-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.577639
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0760736
• LogD (pH = 7.4): 3.0760736
• Log P: 3.0760736
• 摩尔折射率: 109.1339 cm^3
• 极化性: 41.036266 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.88
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6