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

• ChemBase ID: 791021
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H23N3O/c1-2-8-19-16(21)17-12-18-9-15(17)11-20(13-17)10-14-6-4-3-5-7-14/h2-7,15,18H,1,8-13H2,(H,19,21)/t15-,17-/m1/s1
• InChIKey: KYXDMQBPTXZOHK-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.775718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.791713
• LogD (pH = 7.4): -2.7531881
• Log P: 0.93644506
• Molar Refractivity: 84.8572 cm^3
• Polarizability: 33.157978 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.3
• LOG S: -4.1
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5