1-cyclopentyl-3-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 321260
• 分子式: C28H34N2O4S
• 平均质量: 494.64556
• 单一同位素质量: 494.22392858
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(C(c2sccc2)O)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C28H34N2O4S/c1-19-7-2-5-10-22(19)28(18-25(32)30(27(28)34)21-8-3-4-9-21)17-24(31)29-14-12-20(13-15-29)26(33)23-11-6-16-35-23/h2,5-7,10-11,16,20-21,26,33H,3-4,8-9,12-15,17-18H2,1H3
• InChIKey: VVSBITJHLAVKKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5716505
• LogD (pH = 7.4): 3.5716505
• Log P: 3.5716507
• 摩尔折射率: 135.4 cm^3
• 极化性: 52.58042 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: 3.03
• LOG S: -6.78
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6