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

• ChemBase ID: 571371
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C16H18N4O3/c1-23-11-4-2-10(3-5-11)12-8-20(9-13(12)17)16(22)14-6-19-15(21)7-18-14/h2-7,12-13H,8-9,17H2,1H3,(H,19,21)/t12-,13+/m1/s1
• InChIKey: TVVAABBLKUPJKP-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7759695
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7827945
• LogD (pH = 7.4): -1.463984
• Log P: -0.24115117
• Molar Refractivity: 84.0294 cm^3
• Polarizability: 32.289246 Å^3
• Polar Surface Area: 101.57 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: -0.54
• LOG S: -2.34
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 3