(3ar,6ar)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 776008
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: [C@]12(C(=O)NCc3ccc(n4c(ncc4)C)cc3)[C@H](CNC1)CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H23N5O/c1-13-21-6-7-23(13)16-4-2-14(3-5-16)8-22-17(24)18-11-19-9-15(18)10-20-12-18/h2-7,15,19-20H,8-12H2,1H3,(H,22,24)/t15-,18-
• InChIKey: HOKVMRLQXQXLJF-RZDIXWSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.528513
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -7.308215
• LogD (pH = 7.4): -4.652607
• Log P: -0.2916235
• Molar Refractivity: 102.7889 cm^3
• Polarizability: 36.71307 Å^3
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.46
• LOG S: -1.97
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 4