1-cyclopropyl-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 590746
• 分子式: C26H26F3N3O3
• 平均质量: 485.4981496
• 单一同位素质量: 485.19262637
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2cnccc2)CCCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H26F3N3O3/c27-26(28,29)19-7-3-6-18(13-19)25(15-23(34)32(24(25)35)20-9-10-20)14-22(33)31-12-2-1-8-21(31)17-5-4-11-30-16-17/h3-7,11,13,16,20-21H,1-2,8-10,12,14-15H2
• InChIKey: ZWBCIDCOJAELDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-{2-oxo-2-[2-(3-pyridinyl)-1-piperidinyl]ethyl}-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.577625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9194953
• LogD (pH = 7.4): 2.9871392
• Log P: 2.9880924
• 摩尔折射率: 121.6834 cm^3
• 极化性: 46.185585 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.62
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5