3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 525401
• 分子式: C25H33ClN2O4
• 平均质量: 460.99352
• 单一同位素质量: 460.21288523
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(CC1)C(O)CC)c1c(Cl)cccc1
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl)O
• InChI: InChI=1S/C25H33ClN2O4/c1-2-21(29)17-11-13-27(14-12-17)22(30)15-25(19-9-5-6-10-20(19)26)16-23(31)28(24(25)32)18-7-3-4-8-18/h5-6,9-10,17-18,21,29H,2-4,7-8,11-16H2,1H3
• InChIKey: BYXHBECXMPWRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(1-hydroxypropyl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 14.955604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9042497
• LogD (pH = 7.4): 2.9042497
• Log P: 2.9042497
• 摩尔折射率: 122.9337 cm^3
• 极化性: 48.139668 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 2.84
• LOG S: -6.11
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5