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

• ChemBase ID: 378894
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc(Cn3nccc3)ccc1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1cccc(c1)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C18H18N4O4/c23-15-14-9-21(11-18(14,10-19-15)17(25)26)16(24)13-4-1-3-12(7-13)8-22-6-2-5-20-22/h1-7,14H,8-11H2,(H,19,23)(H,25,26)/t14-,18+/m0/s1
• InChIKey: YMEMOWAYECJKRN-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7866237
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9244281
• LogD (pH = 7.4): -3.4742343
• Log P: -0.306964
• Molar Refractivity: 102.8919 cm^3
• Polarizability: 34.574135 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: -1.69
• LOG S: -1.65
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4