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

• ChemBase编号: 399604
• 分子式: C27H31FN2O4S
• 平均质量: 498.6094432
• 单一同位素质量: 498.1988567
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(C(c2sccc2)O)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCC(CC2)C(c2cccs2)O)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H31FN2O4S/c28-20-6-3-5-19(15-20)27(17-24(32)30(26(27)34)21-7-1-2-8-21)16-23(31)29-12-10-18(11-13-29)25(33)22-9-4-14-35-22/h3-6,9,14-15,18,21,25,33H,1-2,7-8,10-13,16-17H2
• InChIKey: XVUCHDWVNKHGAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.81672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.200931
• LogD (pH = 7.4): 3.200931
• Log P: 3.200931
• 摩尔折射率: 130.5752 cm^3
• 极化性: 50.52413 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: 2.72
• LOG S: -7.07
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6