1-cyclopropyl-3-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 436110
• 分子式: C24H29F3N2O4
• 平均质量: 466.4932696
• 单一同位素质量: 466.20794208
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CCOC)CCCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: COCCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H29F3N2O4/c1-33-12-10-18-7-2-3-11-28(18)20(30)14-23(15-21(31)29(22(23)32)19-8-9-19)16-5-4-6-17(13-16)24(25,26)27/h4-6,13,18-19H,2-3,7-12,14-15H2,1H3
• InChIKey: QSGMOOGCYDFLCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.577633
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4942756
• LogD (pH = 7.4): 2.4942758
• Log P: 2.4942758
• 摩尔折射率: 115.1366 cm^3
• 极化性: 43.772934 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -5.54
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6