N-[(3R,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 624043
• Molecular Formular: C14H26N4O2S
• Molecular Mass: 314.44684
• Monoisotopic Mass: 314.17764709
• SMILES: c1(c([nH]nc1C)C)CN1C[C@@H]([C@H](C1)C(C)C)NS(=O)(=O)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H26N4O2S/c1-9(2)12-6-18(8-14(12)17-21(5,19)20)7-13-10(3)15-16-11(13)4/h9,12,14,17H,6-8H2,1-5H3,(H,15,16)/t12-,14+/m1/s1
• InChIKey: FXNVNAJVBBUDDQ-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.465153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2517955
• LogD (pH = 7.4): -0.4884904
• Log P: 0.22577286
• Molar Refractivity: 85.1565 cm^3
• Polarizability: 33.359085 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -1.45
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4