N-({1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase ID: 522035
• Molecular Formular: C12H21N3O2S2
• Molecular Mass: 303.44404
• Monoisotopic Mass: 303.10751893
• SMILES: c1(sc(nc1C)C)CN1CC(CNS(=O)(=O)C)CC1
• Canonical SMILES: Cc1nc(c(s1)CN1CCC(C1)CNS(=O)(=O)C)C
• InChI: InChI=1S/C12H21N3O2S2/c1-9-12(18-10(2)14-9)8-15-5-4-11(7-15)6-13-19(3,16)17/h11,13H,4-8H2,1-3H3
• InChIKey: RFHUBFWZGDEGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• IUPAC Traditional name: N-({1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• Synonyms: N-({1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.296172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0907285
• LogD (pH = 7.4): -1.316661
• Log P: -0.45703828
• Molar Refractivity: 77.1702 cm^3
• Polarizability: 30.674856 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -1.94
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4