(3aS,6aS)-2-[(2-methyl-1H-imidazol-4-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 602736
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1nc([nH]c1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H26N4O3/c1-12-18-6-14(19-12)9-20-7-13-8-21(15-2-4-24-5-3-15)11-17(13,10-20)16(22)23/h6,13,15H,2-5,7-11H2,1H3,(H,18,19)(H,22,23)/t13-,17-/m0/s1
• InChIKey: FWKDGMBCVZMPPX-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(2-methyl-1H-imidazol-4-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(2-methyl-1H-imidazol-4-yl)methyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(2-methyl-1H-imidazol-4-yl)methyl]-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.611899
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.8813787
• LogD (pH = 7.4): -3.652229
• Log P: -3.5169742
• Molar Refractivity: 89.6191 cm^3
• Polarizability: 34.948257 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.94
• LOG S: -4.51
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4