(3aS,6aS)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 724193
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: [C@]12(CN(C(=O)c3c4c(onc4C)nc(c3)C)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1C[C@H]2[C@@](C1)(CNC2)C(=O)O)C
• InChI: InChI=1S/C16H18N4O4/c1-8-3-11(12-9(2)19-24-13(12)18-8)14(21)20-5-10-4-17-6-16(10,7-20)15(22)23/h3,10,17H,4-7H2,1-2H3,(H,22,23)/t10-,16-/m0/s1
• InChIKey: HXCBLAXIEQAJHG-QFYYESIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Log P: -3.5306065
• Molar Refractivity: 84.0531 cm^3
• Polarizability: 32.211517 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.483313
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5339184
• LogD (pH = 7.4): -3.530587

供应商提供(Chembridge)

• Log P: -1.48
• LOG S: -1.66
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 2
• H Acceptors: 7
• H Donor: 2