(3aS,6aS)-2-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 724210
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(OCC=C)cccc1)CNC2)C(=O)O
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C17H22N2O3/c1-2-7-22-15-6-4-3-5-13(15)9-19-10-14-8-18-11-17(14,12-19)16(20)21/h2-6,14,18H,1,7-12H2,(H,20,21)/t14-,17-/m0/s1
• InChIKey: MZWBADDXTVHOOJ-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[2-(allyloxy)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5619688
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2894928
• LogD (pH = 7.4): -1.5854535
• Log P: -1.1330684
• Molar Refractivity: 84.6015 cm^3
• Polarizability: 33.122276 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.58
• LOG S: -3.97
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6