N-cyclopentyl-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase编号: 748331
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC2CCCC2)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)NC1CCCC1
• InChI: InChI=1S/C24H28N4O3S/c1-15(22-25-11-13-32-22)28-23(30)18-9-4-10-19(20(18)24(28)31)27-12-5-6-16(14-27)21(29)26-17-7-2-3-8-17/h4,9-11,13,15-17H,2-3,5-8,12,14H2,1H3,(H,26,29)
• InChIKey: LZJRGLMGEOTSRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopentyl-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.017048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.050592
• LogD (pH = 7.4): 3.0507905
• Log P: 3.050793
• 摩尔折射率: 123.642 cm^3
• 极化性: 46.37883 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.93
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5