methyl 2-{1-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidin-3-yl}acetate

• ChemBase编号: 787645
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C16H22N2O5/c1-21-12-4-5-14(22-2)13(9-12)17-16(20)18-7-6-11(10-18)8-15(19)23-3/h4-5,9,11H,6-8,10H2,1-3H3,(H,17,20)
• InChIKey: ISXHQBWGUIRRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidin-3-yl}acetate
• IUPAC传统名: methyl 2-{1-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidin-3-yl}acetate
• 别名: methyl (1-{[(2,5-dimethoxyphenyl)amino]carbonyl}pyrrolidin-3-yl)acetate

理论计算性质

JChem

• Acid pKa: 11.651163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0504112
• LogD (pH = 7.4): 1.0503883
• Log P: 1.0504115
• 摩尔折射率: 85.3656 cm^3
• 极化性: 32.52951 Å^3
• 极化表面积: 77.1 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: 1.56
• LOG S: -2.88
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6