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

• ChemBase ID: 738395
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2n(nnn2)c2ccccc2)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1nnnn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H18N6O3/c1-2-8-21-10-17(15(25)26)11-22(9-13(17)14(21)24)16-18-19-20-23(16)12-6-4-3-5-7-12/h2-7,13H,1,8-11H2,(H,25,26)/t13-,17+/m0/s1
• InChIKey: PCFXDVCJEBMDKF-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9000747
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.47408944
• LogD (pH = 7.4): -2.0820136
• Log P: 1.131545
• Molar Refractivity: 95.4003 cm^3
• Polarizability: 35.292202 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -2.8
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5