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

• ChemBase编号: 357010
• 分子式: C25H29F3N2O4
• 平均质量: 478.5039696
• 单一同位素质量: 478.20794208
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1CC1)CC1OCCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CC1)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O4/c26-25(27,28)18-4-1-3-17(11-18)24(13-22(32)30(23(24)33)19-8-9-19)12-21(31)29(14-16-6-7-16)15-20-5-2-10-34-20/h1,3-4,11,16,19-20H,2,5-10,12-15H2
• InChIKey: SAPNJQCXFFDTFD-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-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-(cyclopropylmethyl)-N-(tetrahydro-2-furanylmethyl)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): 2.7703245
• LogD (pH = 7.4): 2.7703247
• Log P: 2.7703247
• 摩尔折射率: 117.6122 cm^3
• 极化性: 44.888695 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: 3.57
• LOG S: -5.47
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8