methyl 2-methyl-2-(2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanoate

• ChemBase编号: 788403
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C(=O)OC)(C)C)Cc1c(C)cccc1
• Canonical SMILES: COC(=O)C(NC(=O)CC1C(=O)NCCN1Cc1ccccc1C)(C)C
• InChI: InChI=1S/C19H27N3O4/c1-13-7-5-6-8-14(13)12-22-10-9-20-17(24)15(22)11-16(23)21-19(2,3)18(25)26-4/h5-8,15H,9-12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: AEYCDTVJVJXDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-2-(2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanoate
• IUPAC传统名: methyl 2-methyl-2-(2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanoate
• 别名: methyl 2-methyl-N-{[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetyl}alaninate

理论计算性质

JChem

• Acid pKa: 12.4676485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12253407
• LogD (pH = 7.4): 1.0380101
• Log P: 1.120349
• 摩尔折射率: 97.7855 cm^3
• 极化性: 38.190853 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.22
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7