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

• ChemBase编号: 823999
• 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)NC1Cc2c(C1)cccc2)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O2/c1-20(2,3)13-23-9-8-21-19(25)17(23)12-18(24)22-16-10-14-6-4-5-7-15(14)11-16/h4-7,16-17H,8-13H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: SXTUAVZTFSESJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.323173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30931395
• LogD (pH = 7.4): 1.787256
• Log P: 1.992141
• 摩尔折射率: 98.5605 cm^3
• 极化性: 38.591743 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: 3.08
• LOG S: -2.02
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5