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

• ChemBase ID: 723478
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C12H18N4O2/c1-2-3-8-6-16(7-9(8)13)12(18)10-4-15-11(17)5-14-10/h4-5,8-9H,2-3,6-7,13H2,1H3,(H,15,17)/t8-,9-/m0/s1
• InChIKey: JKIYMBVULDLVQG-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8789625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9405158
• LogD (pH = 7.4): -1.8983786
• Log P: -0.47922155
• Molar Refractivity: 66.6732 cm^3
• Polarizability: 25.709602 Å^3
• Polar Surface Area: 92.34 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: -0.7
• LOG S: -1.74
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3