4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 370379
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(CC(=O)N2CCCC2)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2/c23-18(21-8-3-4-9-21)13-17-19(24)20-7-10-22(17)16-11-14-5-1-2-6-15(14)12-16/h1-2,5-6,16-17H,3-4,7-13H2,(H,20,24)
• InChIKey: OTZWQORXRCABBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.354455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62328404
• LogD (pH = 7.4): 0.8168746
• Log P: 0.9993105
• 摩尔折射率: 92.8559 cm^3
• 极化性: 35.87005 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3