ethyl 3-({[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}amino)propanoate

• ChemBase编号: 784082
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: N1(C(=O)CC(C1)NC(=O)NCCC(=O)OCC)CC1CCCCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C17H29N3O4/c1-2-24-16(22)8-9-18-17(23)19-14-10-15(21)20(12-14)11-13-6-4-3-5-7-13/h13-14H,2-12H2,1H3,(H2,18,19,23)
• InChIKey: XRFMPEVTHVGBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}amino)propanoate
• IUPAC传统名: ethyl 3-({[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}amino)propanoate
• 别名: ethyl N-({[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]amino}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.95285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6591472
• LogD (pH = 7.4): 0.65914726
• Log P: 0.65914726
• 摩尔折射率: 89.0835 cm^3
• 极化性: 34.963715 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: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.14
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6