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

• ChemBase ID: 495953
• Molecular Formular: C18H32N4O2S
• Molecular Mass: 368.53728
• Monoisotopic Mass: 368.22459728
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(Cc2c(n[nH]c2)C2CCCCC2)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C18H32N4O2S/c1-13(2)16-11-22(12-17(16)21-25(3,23)24)10-15-9-19-20-18(15)14-7-5-4-6-8-14/h9,13-14,16-17,21H,4-8,10-12H2,1-3H3,(H,19,20)/t16-,17+/m0/s1
• InChIKey: JCCOVSUPCLEHDS-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.461188
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19558135
• LogD (pH = 7.4): 1.5456388
• Log P: 2.1397138
• Molar Refractivity: 101.209 cm^3
• Polarizability: 40.06221 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -3.21
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5