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

• ChemBase ID: 418974
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1nc2c(n1CC=C)cccc2)C(=O)O
• Canonical SMILES: C=CCn1c(CN2C[C@@H]3[C@](C2)(CNC3=O)C(=O)O)nc2c1cccc2
• InChI: InChI=1S/C18H20N4O3/c1-2-7-22-14-6-4-3-5-13(14)20-15(22)9-21-8-12-16(23)19-10-18(12,11-21)17(24)25/h2-6,12H,1,7-11H2,(H,19,23)(H,24,25)/t12-,18+/m0/s1
• InChIKey: UMOJXIBWXUHUIO-KPZWWZAWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3411195
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.123158
• LogD (pH = 7.4): -2.1617067
• Log P: -2.1225953
• Molar Refractivity: 91.3437 cm^3
• Polarizability: 36.446796 Å^3
• Polar Surface Area: 87.46 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: 1.75
• LOG S: -3.18
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5