methyl 2-{[2-(cyclooctylcarbamoyl)ethyl]amino}-3-hydroxypropanoate

• ChemBase编号: 317832
• 分子式: C15H28N2O4
• 平均质量: 300.39382
• 单一同位素质量: 300.20490739
• SMILES: C(=O)(C(NCCC(=O)NC1CCCCCCC1)CO)OC
• Canonical SMILES: OCC(C(=O)OC)NCCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C15H28N2O4/c1-21-15(20)13(11-18)16-10-9-14(19)17-12-7-5-3-2-4-6-8-12/h12-13,16,18H,2-11H2,1H3,(H,17,19)
• InChIKey: HUPITPNULAEPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(cyclooctylcarbamoyl)ethyl]amino}-3-hydroxypropanoate
• IUPAC传统名: methyl 2-{[2-(cyclooctylcarbamoyl)ethyl]amino}-3-hydroxypropanoate
• 别名: methyl 2-{[3-(cyclooctylamino)-3-oxopropyl]amino}-3-hydroxypropanoate

理论计算性质

JChem

• Acid pKa: 14.822832
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5066145
• LogD (pH = 7.4): 0.768384
• Log P: 0.7729905
• 摩尔折射率: 79.3038 cm^3
• 极化性: 31.780327 Å^3
• 极化表面积: 87.66 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: 3
• Log P: 1.67
• LOG S: -2.82
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8