ethyl 2-(1-{2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamido}cyclohexyl)acetate

• ChemBase编号: 571207
• 分子式: C20H35N3O4
• 平均质量: 381.5096
• 单一同位素质量: 381.26275662
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CC(=O)OCC)CCCCC1)CC(C)C
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)CC1N(CCNC1=O)CC(C)C
• InChI: InChI=1S/C20H35N3O4/c1-4-27-18(25)13-20(8-6-5-7-9-20)22-17(24)12-16-19(26)21-10-11-23(16)14-15(2)3/h15-16H,4-14H2,1-3H3,(H,21,26)(H,22,24)
• InChIKey: RHFNCUWFYQBNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamido}cyclohexyl)acetate
• IUPAC传统名: ethyl 2-(1-{2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamido}cyclohexyl)acetate
• 别名: ethyl (1-{[(1-isobutyl-3-oxo-2-piperazinyl)acetyl]amino}cyclohexyl)acetate

理论计算性质

JChem

• Acid pKa: 14.180069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2821448
• LogD (pH = 7.4): 1.2205594
• Log P: 1.4420875
• 摩尔折射率: 103.0205 cm^3
• 极化性: 40.84283 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.75
• LOG S: -1.35
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6