(3aR,6aR)-2-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 723484
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CNC(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C20H27N5O/c1-14-18(15(2)24-23-14)9-22-19(26)20-12-21-8-17(20)11-25(13-20)10-16-6-4-3-5-7-16/h3-7,17,21H,8-13H2,1-2H3,(H,22,26)(H,23,24)/t17-,20-/m1/s1
• InChIKey: OVGNOMYAUPQERB-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.89981
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.11363
• LogD (pH = 7.4): -3.0762231
• Log P: 0.5647838
• Molar Refractivity: 103.7357 cm^3
• Polarizability: 39.6273 Å^3
• Polar Surface Area: 73.05 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: 2.74
• LOG S: -4.12
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5