N-[(3R,4R)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 721500
• Molecular Formular: C17H21N5O4
• Molecular Mass: 359.37974
• Monoisotopic Mass: 359.15935418
• SMILES: c1(CC(=O)N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)c(onc1C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1nccnc1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H21N5O4/c1-10-12(11(2)26-21-10)7-16(24)22-6-3-13(15(23)9-22)20-17(25)14-8-18-4-5-19-14/h4-5,8,13,15,23H,3,6-7,9H2,1-2H3,(H,20,25)/t13-,15-/m1/s1
• InChIKey: AMDCGMMMOMUPEB-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)acetyl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500401
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9087577
• LogD (pH = 7.4): -1.9087107
• Log P: -1.9087099
• Molar Refractivity: 92.0718 cm^3
• Polarizability: 34.61158 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.2
• LOG S: -2.11
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 4