1-{3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]propyl}-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 513309
• Molecular Formular: C11H20N6
• Molecular Mass: 236.3167
• Monoisotopic Mass: 236.17494467
• SMILES: n1nn(c(n1)C)CCCN1[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: Cc1nnnn1CCCN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C11H20N6/c1-9-13-14-15-17(9)5-2-4-16-6-3-10-7-12-8-11(10)16/h10-12H,2-8H2,1H3/t10-,11+/m0/s1
• InChIKey: YJYOVTUDXHNIGG-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]propyl}-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propyl}-5-methyl-1,2,3,4-tetrazole
• Synonyms: (3aS,6aS)-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.237656
• LogD (pH = 7.4): -3.9568174
• Log P: -0.85603017
• Molar Refractivity: 78.8356 cm^3
• Polarizability: 25.255594 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.62
• LOG S: -0.7
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4