N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide

• ChemBase ID: 575063
• Molecular Formular: C13H23N3O2S2
• Molecular Mass: 317.47062
• Monoisotopic Mass: 317.12316899
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc(cs2)C(C)C)CC1)C
• Canonical SMILES: CC(c1csc(n1)CN1CCC(C1)CNS(=O)(=O)C)C
• InChI: InChI=1S/C13H23N3O2S2/c1-10(2)12-9-19-13(15-12)8-16-5-4-11(7-16)6-14-20(3,17)18/h9-11,14H,4-8H2,1-3H3
• InChIKey: MSNSFTCRJDEQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• IUPAC Traditional name: N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• Synonyms: N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.29511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8807822
• LogD (pH = 7.4): 0.46563876
• Log P: 0.6041461
• Molar Refractivity: 81.4738 cm^3
• Polarizability: 32.585674 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -2.08
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5