(3S,4R)-1-(dimethylsulfamoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 852693
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O)N(C)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N2O5S/c1-15(2)22(19,20)16-8-11(12(9-16)14(17)18)10-6-4-5-7-13(10)21-3/h4-7,11-12H,8-9H2,1-3H3,(H,17,18)/t11-,12+/m0/s1
• InChIKey: LGQCFPHDSSYDQM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(dimethylsulfamoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(dimethylsulfamoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(dimethylamino)sulfonyl]-4-(2-methoxyphenyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8961225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5805695
• LogD (pH = 7.4): -3.1866827
• Log P: 0.028955318
• 摩尔折射率: 81.0851 cm^3
• 极化性: 32.44111 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.48
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3