methyl (2S,4R)-1-methyl-4-(propane-1-sulfonamido)pyrrolidine-2-carboxylate

• ChemBase编号: 372239
• 分子式: C10H20N2O4S
• 平均质量: 264.3418
• 单一同位素质量: 264.11437813
• SMILES: S(=O)(=O)(N[C@@H]1C[C@H](N(C1)C)C(=O)OC)CCC
• Canonical SMILES: CCCS(=O)(=O)N[C@H]1CN([C@@H](C1)C(=O)OC)C
• InChI: InChI=1S/C10H20N2O4S/c1-4-5-17(14,15)11-8-6-9(10(13)16-3)12(2)7-8/h8-9,11H,4-7H2,1-3H3/t8-,9+/m1/s1
• InChIKey: CSSLWFLDXMFNMW-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-(propane-1-sulfonamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-(propane-1-sulfonamido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-[(propylsulfonyl)amino]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.701636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6923995
• LogD (pH = 7.4): -0.48106727
• Log P: -0.47737384
• 摩尔折射率: 63.5447 cm^3
• 极化性: 26.113234 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -0.73
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5