5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 320185
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C14H22N4O2/c1-4-5-10-8-18(9-12(10)17(2)3)14(20)11-6-16-13(19)7-15-11/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,16,19)/t10-,12-/m1/s1
• InChIKey: JPMLKHBXIKHHIK-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]carbonyl}pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.784289
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3741832
• LogD (pH = 7.4): -0.80347455
• Log P: 0.44922563
• Molar Refractivity: 76.7425 cm^3
• Polarizability: 29.377893 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.27
• LOG S: -2.31
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4