methyl 4-[2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamido]butanoate

• ChemBase编号: 688206
• 分子式: C16H27N3O4
• 平均质量: 325.40328
• 单一同位素质量: 325.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)C1CCCC1
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C16H27N3O4/c1-23-15(21)7-4-8-17-14(20)11-13-16(22)18-9-10-19(13)12-5-2-3-6-12/h12-13H,2-11H2,1H3,(H,17,20)(H,18,22)
• InChIKey: MXTHATJREPJWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamido]butanoate
• IUPAC传统名: methyl 4-[2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamido]butanoate
• 别名: methyl 4-{[(1-cyclopentyl-3-oxo-2-piperazinyl)acetyl]amino}butanoate

理论计算性质

JChem

• Acid pKa: 14.095145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.274807
• LogD (pH = 7.4): -0.61940855
• Log P: -0.23869976
• 摩尔折射率: 84.7921 cm^3
• 极化性: 33.507492 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: 1.4
• LOG S: -1.22
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7