ethyl 2-{[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoyl]amino}acetate

• ChemBase编号: 497832
• 分子式: C16H27N3O4
• 平均质量: 325.40328
• 单一同位素质量: 325.20015636
• SMILES: N1(C(=O)CC(C1)NC(=O)NCC(=O)OCC)C1CCCCCC1
• Canonical SMILES: CCOC(=O)CNC(=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C16H27N3O4/c1-2-23-15(21)10-17-16(22)18-12-9-14(20)19(11-12)13-7-5-3-4-6-8-13/h12-13H,2-11H2,1H3,(H2,17,18,22)
• InChIKey: MXWDKPFZPTVLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoyl]amino}acetate
• IUPAC传统名: ethyl 2-{[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoyl]amino}acetate
• 别名: ethyl N-{[(1-cycloheptyl-5-oxo-3-pyrrolidinyl)amino]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.756653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5516904
• LogD (pH = 7.4): 0.55169046
• Log P: 0.55169046
• 摩尔折射率: 84.2543 cm^3
• 极化性: 33.133297 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.94
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4