(3aS,6aS)-2-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 626712
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1C[C@@]2([C@H](C1)CNC2)C(=O)O
• Canonical SMILES: CC(Cn1c(CN2C[C@H]3[C@@](C2)(CNC3)C(=O)O)nc2c1cccc2)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)8-23-16-6-4-3-5-15(16)21-17(23)10-22-9-14-7-20-11-19(14,12-22)18(24)25/h3-6,13-14,20H,7-12H2,1-2H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: RODLGOAJRGJCNV-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.382124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1386235
• LogD (pH = 7.4): -0.94639874
• Log P: -0.8603988
• Molar Refractivity: 95.854 cm^3
• Polarizability: 38.7677 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -4.44
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5