(2R)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 726423
• 分子式: C14H19ClN2O3
• 平均质量: 298.76526
• 单一同位素质量: 298.10842016
• SMILES: N1(Cc2c(cc(c(c2)Cl)OC)OC)[C@@H](C(=O)N)CCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC[C@@H]1C(=O)N)Cl
• InChI: InChI=1S/C14H19ClN2O3/c1-19-12-7-13(20-2)10(15)6-9(12)8-17-5-3-4-11(17)14(16)18/h6-7,11H,3-5,8H2,1-2H3,(H2,16,18)/t11-/m1/s1
• InChIKey: WEVRTEKQSSYGPC-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: 1-(5-chloro-2,4-dimethoxybenzyl)-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.755318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8862869
• LogD (pH = 7.4): 1.4758391
• Log P: 1.4921392
• 摩尔折射率: 77.525 cm^3
• 极化性: 30.334248 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.02
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5