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

• ChemBase编号: 357984
• 分子式: C26H36N2O5
• 平均质量: 456.57444
• 单一同位素质量: 456.26242226
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(CC1)C(O)CC)c1c(OC)cccc1
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1OC)O
• InChI: InChI=1S/C26H36N2O5/c1-3-21(29)18-12-14-27(15-13-18)23(30)16-26(20-10-6-7-11-22(20)33-2)17-24(31)28(25(26)32)19-8-4-5-9-19/h6-7,10-11,18-19,21,29H,3-5,8-9,12-17H2,1-2H3
• InChIKey: QFOWGWMZLRVNLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1425338
• LogD (pH = 7.4): 2.1425338
• Log P: 2.1425338
• 摩尔折射率: 124.5921 cm^3
• 极化性: 48.776375 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.74
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5