(3ar,6ar)-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 750328
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: [C@]12(C(=O)NCc3cn(nc3)Cc3ccccc3)[C@H](CNC1)CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H23N5O/c24-17(18-12-19-8-16(18)9-20-13-18)21-6-15-7-22-23(11-15)10-14-4-2-1-3-5-14/h1-5,7,11,16,19-20H,6,8-10,12-13H2,(H,21,24)/t16-,18-
• InChIKey: WUNYHFJPVBPSLL-SAABIXHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-[(1-benzylpyrazol-4-yl)methyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.352267
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.089992
• LogD (pH = 7.4): -4.252286
• Log P: -0.02551954
• Molar Refractivity: 103.9158 cm^3
• Polarizability: 36.022476 Å^3
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.0
• LOG S: -2.88
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 5