N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase ID: 389008
• Molecular Formular: C13H20N4O3S
• Molecular Mass: 312.3879
• Monoisotopic Mass: 312.12561152
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1nccnc1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1nccnc1)S(=O)(=O)C)C
• InChI: InChI=1S/C13H20N4O3S/c1-9(2)10-7-17(21(3,19)20)8-12(10)16-13(18)11-6-14-4-5-15-11/h4-6,9-10,12H,7-8H2,1-3H3,(H,16,18)/t10-,12+/m1/s1
• InChIKey: AWTALXUMPLLNEM-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.612397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1022418
• LogD (pH = 7.4): -1.1022418
• Log P: -1.1022415
• Molar Refractivity: 77.3712 cm^3
• Polarizability: 30.782686 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -1.9
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3