(3aS,6aS)-2-(furan-3-carbonyl)-5-[(2-methoxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 644115
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: [C@@]12([C@H](CN(C(=O)c3cocc3)C1)CN(C2)Cc1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccoc1)C(=O)O
• InChI: InChI=1S/C20H22N2O5/c1-26-17-5-3-2-4-14(17)8-21-9-16-10-22(13-20(16,12-21)19(24)25)18(23)15-6-7-27-11-15/h2-7,11,16H,8-10,12-13H2,1H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: YOHVOXDPWWSYHU-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(furan-3-carbonyl)-5-[(2-methoxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(furan-3-carbonyl)-5-[(2-methoxyphenyl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(3-furoyl)-5-(2-methoxybenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.386646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.495578
• LogD (pH = 7.4): -1.5042292
• Log P: -1.4940065
• Molar Refractivity: 98.1886 cm^3
• Polarizability: 37.505993 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -3.19
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 5