6-{[(3R,4S)-1-(cyclopropanesulfonyl)-4-propylpyrrolidin-3-yl]amino}pyrazine-2-carboxamide

• ChemBase ID: 832807
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: S(=O)(=O)(N1C[C@H](Nc2nc(C(=O)N)cnc2)[C@H](C1)CCC)C1CC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1cncc(n1)C(=O)N)S(=O)(=O)C1CC1
• InChI: InChI=1S/C15H23N5O3S/c1-2-3-10-8-20(24(22,23)11-4-5-11)9-13(10)19-14-7-17-6-12(18-14)15(16)21/h6-7,10-11,13H,2-5,8-9H2,1H3,(H2,16,21)(H,18,19)/t10-,13-/m0/s1
• InChIKey: WGGYVTOJIYRQRZ-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(3R,4S)-1-(cyclopropanesulfonyl)-4-propylpyrrolidin-3-yl]amino}pyrazine-2-carboxamide
• IUPAC Traditional name: 6-{[(3R,4S)-1-(cyclopropanesulfonyl)-4-propylpyrrolidin-3-yl]amino}pyrazine-2-carboxamide
• Synonyms: 6-{[(3R*,4S*)-1-(cyclopropylsulfonyl)-4-propyl-3-pyrrolidinyl]amino}-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2067585
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3311895
• LogD (pH = 7.4): -0.33118877
• Log P: -0.33118936
• Molar Refractivity: 90.493 cm^3
• Polarizability: 34.88913 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -2.81
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 6