(3aR,6aR)-2-benzyl-N-[2-(1H-pyrazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 467248
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)Cc1ccccc1)NCCc1c[nH]nc1
• InChI: InChI=1S/C19H25N5O/c25-18(21-7-6-16-8-22-23-9-16)19-13-20-10-17(19)12-24(14-19)11-15-4-2-1-3-5-15/h1-5,8-9,17,20H,6-7,10-14H2,(H,21,25)(H,22,23)/t17-,19-/m1/s1
• InChIKey: WMAQTNASSZKSHK-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-benzyl-N-[2-(1H-pyrazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-benzyl-N-[2-(1H-pyrazol-4-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-benzyl-N-[2-(1H-pyrazol-4-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.273603
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.179736
• LogD (pH = 7.4): -3.1425824
• Log P: 0.5225135
• Molar Refractivity: 98.7495 cm^3
• Polarizability: 37.946537 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.49
• LOG S: -3.8
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 6