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

• ChemBase编号: 695088
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CC)(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCC(NC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-4-20(2,3)22-18(24)13-17-19(25)21-9-10-23(17)16-11-14-7-5-6-8-15(14)12-16/h5-8,16-17H,4,9-13H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: ITLDOGRRWCLVTB-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-(2-methylbutan-2-yl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(2-methylbutan-2-yl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-(1,1-dimethylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.464926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4284477
• LogD (pH = 7.4): 1.798236
• Log P: 1.946319
• 摩尔折射率: 98.7478 cm^3
• 极化性: 38.43861 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.26
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5