(3aS,6aS)-2-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 461983
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: [C@]12(CN(C(=O)c3cc(Cn4nccc4)ccc3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H20N4O3/c23-16(21-10-15-8-19-11-18(15,12-21)17(24)25)14-4-1-3-13(7-14)9-22-6-2-5-20-22/h1-7,15,19H,8-12H2,(H,24,25)/t15-,18-/m0/s1
• InChIKey: GVQYNKLOCMAIDX-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0895712
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1755154
• LogD (pH = 7.4): -2.174189
• Log P: -2.1741695
• Molar Refractivity: 102.8207 cm^3
• Polarizability: 34.828823 Å^3
• Polar Surface Area: 87.46 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: -1.19
• LOG S: -1.97
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4