(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 827625
• Molecular Formular: C17H24N4O5
• Molecular Mass: 364.39626
• Monoisotopic Mass: 364.17466989
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1ncc(c(c1)O)OC)C(=O)O
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O5/c1-19(2)16(25)21-7-11-6-20(9-17(11,10-21)15(23)24)8-12-4-13(22)14(26-3)5-18-12/h4-5,11H,6-10H2,1-3H3,(H,18,22)(H,23,24)/t11-,17-/m0/s1
• InChIKey: ZDILCFRJHLBCDF-GTNSWQLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7585404
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.7918794
• LogD (pH = 7.4): -4.166475
• Log P: -3.7867892
• Molar Refractivity: 92.7766 cm^3
• Polarizability: 35.848503 Å^3
• Polar Surface Area: 106.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.83
• LOG S: -1.6
• Polar Surface Area: 106.44 Å^2
• Rotatable Bonds: 4