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

• ChemBase编号: 529556
• 分子式: C21H35N3O4
• 平均质量: 393.5203
• 单一同位素质量: 393.26275662
• SMILES: C1(C(=O)NCCN1CC=C(C)C)CC(=O)NC1(CC(=O)OCC)CCCCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)CC1N(CCNC1=O)CC=C(C)C
• InChI: InChI=1S/C21H35N3O4/c1-4-28-19(26)15-21(9-6-5-7-10-21)23-18(25)14-17-20(27)22-11-13-24(17)12-8-16(2)3/h8,17H,4-7,9-15H2,1-3H3,(H,22,27)(H,23,25)
• InChIKey: VEWXNOQEHSEDOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 14.190484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6422335
• LogD (pH = 7.4): 1.5209776
• Log P: 1.5590304
• 摩尔折射率: 108.3945 cm^3
• 极化性: 42.43433 Å^3

Provided by Chembridge

• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 3.99
• LOG S: -1.72