methyl 2-{1-[(3-cyano-4-ethoxyphenyl)carbamoyl]pyrrolidin-3-yl}acetate

• ChemBase编号: 493302
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCC(C1)CC(=O)OC
• InChI: InChI=1S/C17H21N3O4/c1-3-24-15-5-4-14(9-13(15)10-18)19-17(22)20-7-6-12(11-20)8-16(21)23-2/h4-5,9,12H,3,6-8,11H2,1-2H3,(H,19,22)
• InChIKey: APHAZIFXSDWOHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(3-cyano-4-ethoxyphenyl)carbamoyl]pyrrolidin-3-yl}acetate
• IUPAC传统名: methyl 2-{1-[(3-cyano-4-ethoxyphenyl)carbamoyl]pyrrolidin-3-yl}acetate
• 别名: methyl (1-{[(3-cyano-4-ethoxyphenyl)amino]carbonyl}pyrrolidin-3-yl)acetate

理论计算性质

JChem

• Acid pKa: 13.6478405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4209869
• LogD (pH = 7.4): 1.4209867
• Log P: 1.4209869
• 摩尔折射率: 89.3726 cm^3
• 极化性: 33.66967 Å^3
• 极化表面积: 91.66 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.57
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 6