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

• ChemBase ID: 346242
• Molecular Formular: C16H20N6O4S
• Molecular Mass: 392.4328
• Monoisotopic Mass: 392.12667415
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@]2([C@@H](C1)CN(S(=O)(=O)CC)C2)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1nnnn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H20N6O4S/c1-2-27(25,26)21-9-12-8-20(10-16(12,11-21)14(23)24)15-17-18-19-22(15)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,23,24)/t12-,16-/m0/s1
• InChIKey: JQHTUQVPBLCUQH-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(ethanesulfonyl)-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-(ethanesulfonyl)-5-(1-phenyl-1,2,3,4-tetrazol-5-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(ethylsulfonyl)-5-(1-phenyl-1H-tetrazol-5-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.5429583
• LogD (pH = 7.4): -3.0289137
• Log P: 0.29076147
• Molar Refractivity: 99.309 cm^3
• Polarizability: 37.863277 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6638737
• H Acceptors: 8

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.86
• LOG S: -2.4
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7