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

• ChemBase ID: 570062
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C)CN(C2)c1ncc(C(=O)N(C)C)cc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1ccc(cn1)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-11(22)20-7-13-8-21(10-17(13,9-20)16(24)25)14-5-4-12(6-18-14)15(23)19(2)3/h4-6,13H,7-10H2,1-3H3,(H,24,25)/t13-,17-/m1/s1
• InChIKey: WUBNTWZRVCHEFY-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6194026
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5761728
• LogD (pH = 7.4): -4.03684
• Log P: -1.9962844
• Molar Refractivity: 91.4558 cm^3
• Polarizability: 34.029995 Å^3
• Polar Surface Area: 94.05 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: -1.31
• LOG S: -1.92
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 3