(3S,4S)-4-cyclopropyl-1-[ethyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 696087
• 分子式: C11H20N2O4S
• 平均质量: 276.3525
• 单一同位素质量: 276.11437813
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C11H20N2O4S/c1-3-12(2)18(16,17)13-6-9(8-4-5-8)10(7-13)11(14)15/h8-10H,3-7H2,1-2H3,(H,14,15)/t9-,10+/m0/s1
• InChIKey: HTAJPSDMZDBQPR-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[ethyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[ethyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[ethyl(methyl)amino]sulfonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0780177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7573009
• LogD (pH = 7.4): -3.4351692
• Log P: -0.32250756
• 摩尔折射率: 66.6229 cm^3
• 极化性: 26.989817 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -1.75
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3