(3aS,6aS)-2-[(3-phenoxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 829100
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc(Oc3ccccc3)ccc1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H22N2O3/c23-19(24)20-13-21-10-16(20)12-22(14-20)11-15-5-4-8-18(9-15)25-17-6-2-1-3-7-17/h1-9,16,21H,10-14H2,(H,23,24)/t16-,20-/m0/s1
• InChIKey: DNGKLOKNDQIIFX-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(3-phenoxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(3-phenoxyphenyl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(3-phenoxybenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3834887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4565628
• LogD (pH = 7.4): -0.72752696
• Log P: -0.20758373
• Molar Refractivity: 95.2164 cm^3
• Polarizability: 37.48985 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -5.43
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5