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

• ChemBase ID: 359813
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1[nH]ccn1
• InChI: InChI=1S/C16H24N4O3/c21-15(22)16-10-19(9-14-17-3-4-18-14)7-12(16)8-20(11-16)13-1-5-23-6-2-13/h3-4,12-13H,1-2,5-11H2,(H,17,18)(H,21,22)/t12-,16-/m0/s1
• InChIKey: IRJBNNGVDMDTKA-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4709282
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.473614
• LogD (pH = 7.4): -3.6821964
• Log P: -3.6452274
• Molar Refractivity: 85.0276 cm^3
• Polarizability: 33.19026 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: 1.77
• LOG S: -5.12
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4