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

• ChemBase ID: 422036
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CCOCC1)CN(C2)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)c1ccccn1)C(=O)O)C1CCOCC1
• InChI: InChI=1S/C18H23N3O4/c22-16(13-4-7-25-8-5-13)21-10-14-9-20(15-3-1-2-6-19-15)11-18(14,12-21)17(23)24/h1-3,6,13-14H,4-5,7-12H2,(H,23,24)/t14-,18-/m1/s1
• InChIKey: BLBGCMMGHOPUBF-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0572867
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3106239
• LogD (pH = 7.4): -2.226039
• Log P: -1.2683393
• Molar Refractivity: 91.3347 cm^3
• Polarizability: 34.80489 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: 0.01
• LOG S: -3.04
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 3