(2S)-1-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 688836
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(Cc2c(cc(c(c2)OCC)OCCC)Cl)[C@H](C(=O)N)CCC1
• Canonical SMILES: CCCOc1cc(Cl)c(cc1OCC)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C17H25ClN2O3/c1-3-8-23-16-10-13(18)12(9-15(16)22-4-2)11-20-7-5-6-14(20)17(19)21/h9-10,14H,3-8,11H2,1-2H3,(H2,19,21)/t14-/m0/s1
• InChIKey: ASXOAMXYBQYUDM-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S)-1-(2-chloro-5-ethoxy-4-propoxybenzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.698964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0323646
• LogD (pH = 7.4): 2.7070975
• Log P: 2.7282774
• 摩尔折射率: 91.5462 cm^3
• 极化性: 35.825535 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.65
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8