methyl (2S,4R)-4-(dimethylamino)-1-(2-methoxybenzenesulfonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 541332
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(N1[C@@H](C[C@H](C1)N(C)C)C(=O)OC)c1c(OC)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccccc1OC)N(C)C
• InChI: InChI=1S/C15H22N2O5S/c1-16(2)11-9-12(15(18)22-4)17(10-11)23(19,20)14-8-6-5-7-13(14)21-3/h5-8,11-12H,9-10H2,1-4H3/t11-,12+/m1/s1
• InChIKey: GSYGNQFLGHLZJP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-(2-methoxybenzenesulfonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-(2-methoxybenzenesulfonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(2-methoxyphenyl)sulfonyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Log P: 0.6716375
• 摩尔折射率: 85.6572 cm^3
• 极化性: 34.480747 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0813098
• LogD (pH = 7.4): 0.43800303

Provided by Chembridge

• Log P: 1.37
• LOG S: -1.86
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0