(3aS,6aS)-2-[2-(methoxycarbonyl)benzoyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 854771
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(C(=O)OC)cccc3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C17H20N2O5/c1-18-7-11-8-19(10-17(11,9-18)16(22)23)14(20)12-5-3-4-6-13(12)15(21)24-2/h3-6,11H,7-10H2,1-2H3,(H,22,23)/t11-,17-/m0/s1
• InChIKey: QTCCYGBLFRORGO-GTNSWQLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[2-(methoxycarbonyl)benzoyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[2-(methoxycarbonyl)benzoyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[2-(methoxycarbonyl)benzoyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.41
• LOG S: -2.59
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 86.6247 cm^3
• Polarizability: 32.97495 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.6965635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1996539
• LogD (pH = 7.4): -2.2034278
• Log P: -2.1993866