methyl (2S,4R)-1-(2-chloro-6-methylbenzenesulfonyl)-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase编号: 582213
• 分子式: C15H21ClN2O4S
• 平均质量: 360.85624
• 单一同位素质量: 360.09105584
• SMILES: S(=O)(=O)(N1[C@@H](C[C@H](C1)N(C)C)C(=O)OC)c1c(Cl)cccc1C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1c(C)cccc1Cl)N(C)C
• InChI: InChI=1S/C15H21ClN2O4S/c1-10-6-5-7-12(16)14(10)23(20,21)18-9-11(17(2)3)8-13(18)15(19)22-4/h5-7,11,13H,8-9H2,1-4H3/t11-,13+/m1/s1
• InChIKey: CWTKWWKJRJSJDY-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(2-chloro-6-methylbenzenesulfonyl)-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(2-chloro-6-methylbenzenesulfonyl)-4-(dimethylamino)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-[(2-chloro-6-methylphenyl)sulfonyl]-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): 0.19382736
• LogD (pH = 7.4): 1.7131402
• Log P: 1.9467748
• 摩尔折射率: 89.04 cm^3
• 极化性: 35.638973 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.6
• LOG S: -3.04
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4