2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(5-hydroxy-4,4-dimethylpentyl)acetamide

• ChemBase编号: 633688
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(CO)(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: OCC(CCCNC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C22H33N3O3/c1-22(2,15-26)8-5-9-23-20(27)14-19-21(28)24-10-11-25(19)18-12-16-6-3-4-7-17(16)13-18/h3-4,6-7,18-19,26H,5,8-15H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: MYDOWDAEOPPPFT-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-(5-hydroxy-4,4-dimethylpentyl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(5-hydroxy-4,4-dimethylpentyl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-(5-hydroxy-4,4-dimethylpentyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.149246
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.23535115
• LogD (pH = 7.4): 1.2408239
• Log P: 1.4445997
• 摩尔折射率: 109.6912 cm^3
• 极化性: 42.74416 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.77
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8