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

• ChemBase ID: 781021
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CCOCC1)CN(C2)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)c1ccncc1)C(=O)O)C1CCOCC1
• InChI: InChI=1S/C18H23N3O4/c22-16(13-3-7-25-8-4-13)21-10-14-9-20(15-1-5-19-6-2-15)11-18(14,12-21)17(23)24/h1-2,5-6,13-14H,3-4,7-12H2,(H,23,24)/t14-,18-/m1/s1
• InChIKey: YDJKWQMDEBREBE-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0276475
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4367646
• LogD (pH = 7.4): -1.4664832
• Log P: -1.4438956
• Molar Refractivity: 91.0212 cm^3
• Polarizability: 34.80064 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -2.98
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 3