2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[1-(2-methylpropyl)cyclopropyl]acetamide

• ChemBase编号: 821701
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CC1)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CC1(CC1)NC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H31N3O2/c1-15(2)14-22(7-8-22)24-20(26)13-19-21(27)23-9-10-25(19)18-11-16-5-3-4-6-17(16)12-18/h3-6,15,18-19H,7-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: CYAMKBHEQYGNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[1-(2-methylpropyl)cyclopropyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[1-(2-methylpropyl)cyclopropyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-(1-isobutylcyclopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.4361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85221714
• LogD (pH = 7.4): 2.2220051
• Log P: 2.3700883
• 摩尔折射率: 105.9412 cm^3
• 极化性: 41.393353 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6