(2R)-1-{[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 443763
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1([C@@H](C(=O)N)CCC1)Cc1cc(c(c(c1)OCC)OCC=C)Cl
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OCC)CN1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C17H23ClN2O3/c1-3-8-23-16-13(18)9-12(10-15(16)22-4-2)11-20-7-5-6-14(20)17(19)21/h3,9-10,14H,1,4-8,11H2,2H3,(H2,19,21)/t14-/m1/s1
• InChIKey: WQAICZLUWHGYIR-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-{[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (2R)-1-[4-(allyloxy)-3-chloro-5-ethoxybenzyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.701217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8545201
• LogD (pH = 7.4): 2.5571823
• Log P: 2.5801969
• 摩尔折射率: 91.4363 cm^3
• 极化性: 35.602688 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: 2.96
• LOG S: -4.2
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8