N-(cyclobutylmethyl)-2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 317133
• 分子式: C25H31F3N2O4
• 平均质量: 480.5198496
• 单一同位素质量: 480.22359214
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(CC1OCCC1)CC1CCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(CC1CCCO1)CC1CCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H31F3N2O4/c1-2-30-22(32)14-24(23(30)33,18-8-4-9-19(12-18)25(26,27)28)13-21(31)29(15-17-6-3-7-17)16-20-10-5-11-34-20/h4,8-9,12,17,20H,2-3,5-7,10-11,13-16H2,1H3
• InChIKey: DBBHQDQHLCTPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(cyclobutylmethyl)-2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(cyclobutylmethyl)-2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.609667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1061363
• LogD (pH = 7.4): 3.1061368
• Log P: 3.1061368
• 摩尔折射率: 119.7506 cm^3
• 极化性: 45.593304 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.63
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7