methyl (2S,4R)-1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase编号: 848954
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)Cc1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1C[C@@H](C[C@H]1C(=O)OC)N(C)C
• InChI: InChI=1S/C17H25ClN2O3/c1-5-23-16-7-6-12(8-14(16)18)10-20-11-13(19(2)3)9-15(20)17(21)22-4/h6-8,13,15H,5,9-11H2,1-4H3/t13-,15+/m1/s1
• InChIKey: ZHXIFFKWIAVFGV-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-(3-chloro-4-ethoxybenzyl)-4-(dimethylamino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5641203
• LogD (pH = 7.4): 1.1130571
• Log P: 2.520504
• 摩尔折射率: 91.802 cm^3
• 极化性: 36.24158 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.52
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7