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

• ChemBase ID: 481368
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(c2n(nnn2)c2ccccc2)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)c1nnnn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H18N6O3/c1-2-20-9-16(14(24)25)10-21(8-12(16)13(20)23)15-17-18-19-22(15)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,24,25)/t12-,16+/m0/s1
• InChIKey: QZLWSLMPBAUQST-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-ethyl-1-oxo-5-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-ethyl-1-oxo-5-(1-phenyl-1,2,3,4-tetrazol-5-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-ethyl-1-oxo-5-(1-phenyl-1H-tetrazol-5-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8705902
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.87696254
• LogD (pH = 7.4): -2.4714398
• Log P: 0.75710315
• Molar Refractivity: 90.9862 cm^3
• Polarizability: 33.71051 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.85
• LOG S: -2.42
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 4