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

• ChemBase ID: 581729
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C(=O)c1c(nccc1)C)C2)C(=O)O
• Canonical SMILES: CN(C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1cccnc1C)C(=O)O)C
• InChI: InChI=1S/C17H22N4O4/c1-11-13(5-4-6-18-11)14(22)20-7-12-8-21(16(25)19(2)3)10-17(12,9-20)15(23)24/h4-6,12H,7-10H2,1-3H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: DGPANXPAUBGUOV-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8098567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8321302
• LogD (pH = 7.4): -4.412631
• Log P: -2.1452749
• Molar Refractivity: 89.7753 cm^3
• Polarizability: 33.95589 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.53
• LOG S: -2.58
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 2