N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 643427
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: C1(C(=O)NCCN1CC=C(C)C)CC(=O)NCC(N1CCCC1)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC=C(C)C)NCC(N1CCCC1)(C)C
• InChI: InChI=1S/C19H34N4O2/c1-15(2)7-11-22-12-8-20-18(25)16(22)13-17(24)21-14-19(3,4)23-9-5-6-10-23/h7,16H,5-6,8-14H2,1-4H3,(H,20,25)(H,21,24)
• InChIKey: LLUYATMPKRJAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-[2-methyl-2-(1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.394213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.604549
• LogD (pH = 7.4): -1.0546885
• Log P: 0.7398868
• 摩尔折射率: 101.8061 cm^3
• 极化性: 39.494408 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: 0.92
• LOG S: -2.54
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7