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

• ChemBase编号: 349509
• 分子式: C21H35N3O4
• 平均质量: 393.5203
• 单一同位素质量: 393.26275662
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CC(=O)OCC)CCCCC1)C1CCCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C21H35N3O4/c1-2-28-19(26)15-21(10-6-3-7-11-21)23-18(25)14-17-20(27)22-12-13-24(17)16-8-4-5-9-16/h16-17H,2-15H2,1H3,(H,22,27)(H,23,25)
• InChIKey: JZMUANKLMVOQQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27575284
• LogD (pH = 7.4): 1.2846475
• Log P: 1.5524862
• 摩尔折射率: 105.6895 cm^3
• 极化性: 41.95831 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.67
• LOG S: -2.09
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6