(3aR,5R,6S,7aS)-2-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 750081
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(n(nnn1)C(c1ccccc1)C)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)c1nnnn1C(c1ccccc1)C
• InChI: InChI=1S/C17H23N5O2/c1-11(12-5-3-2-4-6-12)22-17(18-19-20-22)21-9-13-7-15(23)16(24)8-14(13)10-21/h2-6,11,13-16,23-24H,7-10H2,1H3/t11?,13-,14+,15+,16-
• InChIKey: XGQRXBRRWWKFRQ-VHKZYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[1-(1-phenylethyl)-1,2,3,4-tetrazol-5-yl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[1-(1-phenylethyl)-1H-tetrazol-5-yl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3855858
• LogD (pH = 7.4): 1.385586
• Log P: 1.3855861
• Molar Refractivity: 103.3829 cm^3
• Polarizability: 34.262775 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -2.9
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3