5-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 511831
• Molecular Formular: C14H23N5O4S
• Molecular Mass: 357.42852
• Monoisotopic Mass: 357.14707524
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2ncc(nc2)O)C1)C(C)C)N(C)C
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C14H23N5O4S/c1-9(2)10-7-19(8-12(10)17-24(22,23)18(3)4)14(21)11-5-16-13(20)6-15-11/h5-6,9-10,12,17H,7-8H2,1-4H3,(H,16,20)/t10-,12+/m0/s1
• InChIKey: RYFHOIGWOPBDSX-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidine-1-carbonyl]pyrazin-2-ol
• Synonyms: N'-{(3S*,4R*)-1-[(5-hydroxy-2-pyrazinyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.648795
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8200831
• LogD (pH = 7.4): -0.8224346
• Log P: -0.82005155
• Molar Refractivity: 88.2337 cm^3
• Polarizability: 34.80056 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.39
• LOG S: -1.93
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 3