(3aR,7aS)-2-[(1-benzyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 679780
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(n(nnn1)Cc1ccccc1)CN1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: C1=CC[C@H]2[C@@H](C1)CN(C2)Cc1nnnn1Cc1ccccc1
• InChI: InChI=1S/C17H21N5/c1-2-6-14(7-3-1)10-22-17(18-19-20-22)13-21-11-15-8-4-5-9-16(15)12-21/h1-7,15-16H,8-13H2/t15-,16+
• InChIKey: RRRBXXSEECGUGY-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[(1-benzyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[(1-benzyl-1,2,3,4-tetrazol-5-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(1-benzyl-1H-tetrazol-5-yl)methyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.047088247
• LogD (pH = 7.4): 1.7697319
• Log P: 2.2909808
• Molar Refractivity: 101.0175 cm^3
• Polarizability: 33.146446 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -2.84
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4