methyl (2S,4S)-4-(3,5-dimethyl-1H-pyrazole-4-sulfonamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 491110
• 分子式: C12H20N4O4S
• 平均质量: 316.3766
• 单一同位素质量: 316.12052614
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C12H20N4O4S/c1-7-11(8(2)14-13-7)21(18,19)15-9-5-10(12(17)20-4)16(3)6-9/h9-10,15H,5-6H2,1-4H3,(H,13,14)/t9-,10-/m0/s1
• InChIKey: PSGXCEBNCDVDQT-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(3,5-dimethyl-1H-pyrazole-4-sulfonamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(3,5-dimethyl-1H-pyrazole-4-sulfonamido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.316377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88746834
• LogD (pH = 7.4): -0.7658117
• Log P: -0.75925183
• 摩尔折射率: 77.7259 cm^3
• 极化性: 30.531084 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -1.45
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4