methyl 2-chloro-5-{[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino}benzoate

• ChemBase编号: 766543
• 分子式: C14H17ClN2O5
• 平均质量: 328.74818
• 单一同位素质量: 328.08259933
• SMILES: C(=O)(N1CC(CC1)(O)CO)Nc1cc(C(=O)OC)c(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)N1CCC(C1)(O)CO
• InChI: InChI=1S/C14H17ClN2O5/c1-22-12(19)10-6-9(2-3-11(10)15)16-13(20)17-5-4-14(21,7-17)8-18/h2-3,6,18,21H,4-5,7-8H2,1H3,(H,16,20)
• InChIKey: PPOGYJAOMFIYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-5-{[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 2-chloro-5-[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonylamino]benzoate
• 别名: methyl 2-chloro-5-({[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.909357
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.42405096
• LogD (pH = 7.4): 0.42404968
• Log P: 0.424051
• 摩尔折射率: 81.262 cm^3
• 极化性: 30.696577 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.05
• LOG S: -2.95
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4