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

• ChemBase编号: 532697
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CC)(CC)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCC(NC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)(CC)C
• InChI: InChI=1S/C21H31N3O2/c1-4-21(3,5-2)23-19(25)14-18-20(26)22-10-11-24(18)17-12-15-8-6-7-9-16(15)13-17/h6-9,17-18H,4-5,10-14H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: AHRQQDUIXMUKSU-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-(3-methylpentan-3-yl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(3-methylpentan-3-yl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-(1-ethyl-1-methylpropyl)acetamide

理论计算性质

JChem

• 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
• Acid pKa: 14.494934
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9509701
• LogD (pH = 7.4): 2.3207593
• Log P: 2.4688413
• 摩尔折射率: 103.2718 cm^3
• 极化性: 40.280506 Å^3

Provided by Chembridge

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.81