1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 399776
• 分子式: C22H27FN2O4
• 平均质量: 402.4591832
• 单一同位素质量: 402.19548557
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(O)CCC1)c1cc(F)ccc1
• Canonical SMILES: OC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F
• InChI: InChI=1S/C22H27FN2O4/c23-16-6-3-5-15(11-16)22(12-19(27)24-10-4-9-18(26)14-24)13-20(28)25(21(22)29)17-7-1-2-8-17/h3,5-6,11,17-18,26H,1-2,4,7-10,12-14H2
• InChIKey: ABFUQZKSDDCEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(3-hydroxy-1-piperidinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 14.867412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5006117
• LogD (pH = 7.4): 1.5006118
• Log P: 1.5006118
• 摩尔折射率: 104.3637 cm^3
• 极化性: 40.44607 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.18
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4