2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide

• ChemBase编号: 491417
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(CC(=O)N(CC2(CO)CCC2)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: OCC1(CCC1)CN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H31N3O3/c1-24(14-22(15-26)7-4-8-22)20(27)13-19-21(28)23-9-10-25(19)18-11-16-5-2-3-6-17(16)12-18/h2-3,5-6,18-19,26H,4,7-15H2,1H3,(H,23,28)
• InChIKey: WTNNLTGQBFIEPY-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-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.278315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78262115
• LogD (pH = 7.4): 0.70482004
• Log P: 0.91588867
• 摩尔折射率: 108.0307 cm^3
• 极化性: 42.01854 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.56
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6