6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrazine-2-carboxylic acid

• ChemBase ID: 475228
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: N1(c2nc(C(=O)O)cnc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1cncc(n1)C(=O)O
• InChI: InChI=1S/C13H17N3O3/c1-8-6-16(7-13(8,19)9-2-3-9)11-5-14-4-10(15-11)12(17)18/h4-5,8-9,19H,2-3,6-7H2,1H3,(H,17,18)/t8-,13+/m1/s1
• InChIKey: NWNXJDHZGLWXCR-OQPBUACISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrazine-2-carboxylic acid
• Synonyms: 6-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-2-pyrazinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1773043
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.62455237
• LogD (pH = 7.4): -2.3298569
• Log P: 0.725605
• Molar Refractivity: 68.4774 cm^3
• Polarizability: 25.981693 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.4
• LOG S: -0.78
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 3