(3aS,6aS)-5-(1H-1,3-benzodiazol-2-ylmethyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 357151
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)Cc1nc2c([nH]1)cccc2)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1nc2c([nH]1)cccc2)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-2-21-10-17(16(23)24)9-20(7-11(17)15(21)22)8-14-18-12-5-3-4-6-13(12)19-14/h3-6,11H,2,7-10H2,1H3,(H,18,19)(H,23,24)/t11-,17-/m0/s1
• InChIKey: JGRGPRGTBRUNLT-GTNSWQLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(1H-1,3-benzodiazol-2-ylmethyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-(1H-1,3-benzodiazol-2-ylmethyl)-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-5-(1H-benzimidazol-2-ylmethyl)-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.92
• LOG S: -3.23
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -2.4888747
• LogD (pH = 7.4): -2.5546274
• Log P: -2.4886723
• Molar Refractivity: 86.9296 cm^3
• Polarizability: 34.8522 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.4674902
• H Acceptors: 5
• H Donor: 2