(3aR,6aS)-5-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 315906
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(n2nccc2)ccc(c1)OC)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)n1cccn1
• InChI: InChI=1S/C18H20N4O4/c1-26-13-3-4-15(22-6-2-5-20-22)12(7-13)8-21-9-14-16(23)19-10-18(14,11-21)17(24)25/h2-7,14H,8-11H2,1H3,(H,19,23)(H,24,25)/t14-,18+/m0/s1
• InChIKey: JGQZCOKIJCRLKP-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8099847
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5149436
• LogD (pH = 7.4): -2.518294
• Log P: -2.5145488
• Molar Refractivity: 93.8717 cm^3
• Polarizability: 36.473835 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.01
• LOG S: -3.1
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5