(3aR,6aS)-1-oxo-5-{[4-(pyridin-2-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 483597
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1ccc(c2ncccc2)cc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1ccc(cc1)c1ccccn1)C(=O)O
• InChI: InChI=1S/C19H19N3O3/c23-17-15-10-22(12-19(15,11-21-17)18(24)25)9-13-4-6-14(7-5-13)16-3-1-2-8-20-16/h1-8,15H,9-12H2,(H,21,23)(H,24,25)/t15-,19+/m0/s1
• InChIKey: FVIDVMPRZQZYHD-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-1-oxo-5-{[4-(pyridin-2-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-1-oxo-5-{[4-(pyridin-2-yl)phenyl]methyl}-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-1-oxo-5-(4-pyridin-2-ylbenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3147428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6550837
• LogD (pH = 7.4): -1.6287051
• Log P: -1.6282845
• Molar Refractivity: 91.6541 cm^3
• Polarizability: 36.8914 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -2.16
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4