(3S,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 384666
• 分子式: C13H26N2O4S
• 平均质量: 306.42154
• 单一同位素质量: 306.16132832
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H26N2O4S/c1-4-6-11-9-15(10-12(11)13(16)17)7-5-8-20(18,19)14(2)3/h11-12H,4-10H2,1-3H3,(H,16,17)/t11-,12-/m1/s1
• InChIKey: AIINCKBEYYJMIY-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.079359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5504274
• LogD (pH = 7.4): -2.5520902
• Log P: -2.5495775
• 摩尔折射率: 78.1691 cm^3
• 极化性: 31.355694 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.61
• LOG S: -4.88
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7