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

• ChemBase ID: 699404
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(Cn2nccc2)ccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cccc(c1)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C18H20N4O3/c23-16-15-10-21(12-18(15,11-19-16)17(24)25)8-13-3-1-4-14(7-13)9-22-6-2-5-20-22/h1-7,15H,8-12H2,(H,19,23)(H,24,25)/t15-,18+/m0/s1
• InChIKey: HHMZAZLOQSSKHI-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2173295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2917383
• LogD (pH = 7.4): -2.2922456
• Log P: -2.2905083
• Molar Refractivity: 102.5628 cm^3
• Polarizability: 35.037807 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.26
• LOG S: -2.77
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5