(3aR,6aR)-2-(2-methoxyethyl)-5-(2-methylpyridine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 561415
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(nccc3)C)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1cccnc1C)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-12-14(4-3-5-18-12)15(21)20-9-13-8-19(6-7-24-2)10-17(13,11-20)16(22)23/h3-5,13H,6-11H2,1-2H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: KNKMVKRTMFFEMP-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.000559
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3769145
• LogD (pH = 7.4): -3.3407676
• Log P: -3.338693
• Molar Refractivity: 88.0775 cm^3
• Polarizability: 33.779175 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.65
• LOG S: -2.39
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5