(3aS,6aS)-2-cyclohexyl-5-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 514041
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H31N3O3/c1-14-8-22-18(15(2)19(14)25)11-23-9-16-10-24(17-6-4-3-5-7-17)13-21(16,12-23)20(26)27/h8,16-17H,3-7,9-13H2,1-2H3,(H,22,25)(H,26,27)/t16-,21-/m0/s1
• InChIKey: MNLRUCUUOHDLBQ-KKSFZXQISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7655962
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7322009
• LogD (pH = 7.4): -0.791155
• Log P: -0.74845374
• Molar Refractivity: 106.104 cm^3
• Polarizability: 40.786285 Å^3
• Polar Surface Area: 72.88 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: 2.83
• LOG S: -6.41
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4