(3aR,6aS)-5-[(1-butyl-1H-1,3-benzodiazol-2-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 520467
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1nc2c(n1CCCC)cccc2)C(=O)O
• Canonical SMILES: CCCCn1c(CN2C[C@@H]3[C@](C2)(CNC3=O)C(=O)O)nc2c1cccc2
• InChI: InChI=1S/C19H24N4O3/c1-2-3-8-23-15-7-5-4-6-14(15)21-16(23)10-22-9-13-17(24)20-11-19(13,12-22)18(25)26/h4-7,13H,2-3,8-12H2,1H3,(H,20,24)(H,25,26)/t13-,19+/m0/s1
• InChIKey: JPDUCYUPYVZFIO-ORAYPTAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-[(1-butyl-1H-1,3-benzodiazol-2-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-[(1-butyl-1,3-benzodiazol-2-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-[(1-butyl-1H-benzimidazol-2-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3468068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5297539
• LogD (pH = 7.4): -1.5727252
• Log P: -1.5293064
• Molar Refractivity: 96.0546 cm^3
• Polarizability: 38.450363 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.48
• LOG S: -3.92
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6