(3aR,6aR)-2-[3-(3-methoxyphenyl)propanoyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 476684
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1cc(OC)ccc1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1cccc(c1)OC)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-3-9-21-11-16-12-22(14-20(16,13-21)19(24)25)18(23)8-7-15-5-4-6-17(10-15)26-2/h3-6,10,16H,1,7-9,11-14H2,2H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: VLALCGPXDLRBFV-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[3-(3-methoxyphenyl)propanoyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[3-(3-methoxyphenyl)propanoyl]-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-allyl-5-[3-(3-methoxyphenyl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3218074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2049298
• LogD (pH = 7.4): -1.210766
• Log P: -1.2035294
• Molar Refractivity: 98.8777 cm^3
• Polarizability: 38.342037 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -3.94
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7