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

• ChemBase编号: 331845
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)C1Cc2c(C1)cccc2
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H25N3O2S/c1-24-9-7-19-17(22)12-16-18(23)20-6-8-21(16)15-10-13-4-2-3-5-14(13)11-15/h2-5,15-16H,6-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: LFYZLBBIVHRLHJ-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-(methylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(methylsulfanyl)ethyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[2-(methylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.337989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5177449
• LogD (pH = 7.4): 0.9584387
• Log P: 1.162206
• 摩尔折射率: 97.5441 cm^3
• 极化性: 37.81877 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.2
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5