(3aR,6aS)-5-(1-benzyl-1H-pyrazole-4-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 853946
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: [C@]12([C@@H](CN(C(=O)c3cn(nc3)Cc3ccccc3)C1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1cnn(c1)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H18N4O4/c23-15-14-9-21(11-18(14,10-19-15)17(25)26)16(24)13-6-20-22(8-13)7-12-4-2-1-3-5-12/h1-6,8,14H,7,9-11H2,(H,19,23)(H,25,26)/t14-,18+/m0/s1
• InChIKey: DZNCDNYBRPLPMP-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5499594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1480854
• LogD (pH = 7.4): -3.5631974
• Log P: -0.20277351
• Molar Refractivity: 102.8919 cm^3
• Polarizability: 34.581947 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.27
• LOG S: -2.01
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4