(3aR,6aR)-2-(oxane-4-carbonyl)-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 523171
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CCOCC1)CN(C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccncc1)C(=O)O)C1CCOCC1
• InChI: InChI=1S/C19H25N3O4/c23-17(15-3-7-26-8-4-15)22-11-16-10-21(9-14-1-5-20-6-2-14)12-19(16,13-22)18(24)25/h1-2,5-6,15-16H,3-4,7-13H2,(H,24,25)/t16-,19-/m1/s1
• InChIKey: JTEVTMXOHLAVOE-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(oxane-4-carbonyl)-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(oxane-4-carbonyl)-5-(pyridin-4-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(4-pyridinylmethyl)-5-(tetrahydro-2H-pyran-4-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9886265
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1328142
• LogD (pH = 7.4): -3.137575
• Log P: -3.129419
• Molar Refractivity: 95.1353 cm^3
• Polarizability: 37.00507 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.24
• LOG S: -1.63
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4