N-[(3R,4S)-1-(2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide

• ChemBase ID: 557274
• Molecular Formular: C16H27N5O2S
• Molecular Mass: 353.48288
• Monoisotopic Mass: 353.18854613
• SMILES: S(=O)(=O)(N[C@H]1CN(c2nc(ncc2)C)C[C@@H]1CCC)N1CCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCCC1)c1ccnc(n1)C
• InChI: InChI=1S/C16H27N5O2S/c1-3-6-14-11-20(16-7-8-17-13(2)18-16)12-15(14)19-24(22,23)21-9-4-5-10-21/h7-8,14-15,19H,3-6,9-12H2,1-2H3/t14-,15-/m0/s1
• InChIKey: MYZYMWCXICRNLL-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• Synonyms: N-[(3R*,4S*)-1-(2-methyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.38
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.71

JChem

• Molar Refractivity: 95.3775 cm^3
• Polarizability: 37.10384 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.413682
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.85894316
• LogD (pH = 7.4): 1.6720959
• Log P: 1.7058691