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

• ChemBase ID: 491110
• Molecular Formular: C12H20N4O4S
• Molecular Mass: 316.3766
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(3,5-dimethyl-1H-pyrazole-4-sulfonamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(3,5-dimethyl-1H-pyrazole-4-sulfonamido)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-4-{[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.316377
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.88746834
• LogD (pH = 7.4): -0.7658117
• Log P: -0.75925183
• Molar Refractivity: 77.7259 cm^3
• Polarizability: 30.531084 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.11
• LOG S: -1.45
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4