(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 511714
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@H]([C@H](c2c(C)cccc2)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N2O4S/c1-13-7-4-5-8-14(13)15-11-19(12-16(15)17(20)21)9-6-10-24(22,23)18(2)3/h4-5,7-8,15-16H,6,9-12H2,1-3H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: UAISPEKCRGDTGF-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1247783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7921113
• LogD (pH = 7.4): -1.7963117
• Log P: -1.7912334
• 摩尔折射率: 94.1033 cm^3
• 极化性: 37.15202 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.7
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6