2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]acetamide

• ChemBase编号: 335044
• 分子式: C19H36N4O2
• 平均质量: 352.51474
• 单一同位素质量: 352.28382641
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CN1CCCC1)(C)C)CC(C)(C)C
• Canonical SMILES: O=C(NC(CN1CCCC1)(C)C)CC1N(CCNC1=O)CC(C)(C)C
• InChI: InChI=1S/C19H36N4O2/c1-18(2,3)13-23-11-8-20-17(25)15(23)12-16(24)21-19(4,5)14-22-9-6-7-10-22/h15H,6-14H2,1-5H3,(H,20,25)(H,21,24)
• InChIKey: CIFPTYGBZCMPIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[1,1-dimethyl-2-(1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.41991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8609803
• LogD (pH = 7.4): -0.92560005
• Log P: 1.0009447
• 摩尔折射率: 100.8302 cm^3
• 极化性: 39.73629 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.41
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7