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

• ChemBase ID: 599305
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: [C@]12(C(=O)N(Cc3ccc(n4nccc4)cc3)C)[C@@H](CNC2)CNC1
• Canonical SMILES: CN(C(=O)[C@]12CNC[C@@H]2CNC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H23N5O/c1-22(17(24)18-12-19-9-15(18)10-20-13-18)11-14-3-5-16(6-4-14)23-8-2-7-21-23/h2-8,15,19-20H,9-13H2,1H3/t15-,18-
• InChIKey: WXSSRCQABZGNNY-RZDIXWSQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.932595
• LogD (pH = 7.4): -4.0946727
• Log P: 0.13164186
• Molar Refractivity: 93.6582 cm^3
• Polarizability: 36.782593 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.4
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4