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

• ChemBase ID: 611112
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2C[C@@H]3[C@H](C2)C[C@H]([C@H](C3)O)O)cc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H21N5O3/c1-21-19-16(18-20-21)10-2-4-11(5-3-10)17(25)22-8-12-6-14(23)15(24)7-13(12)9-22/h2-5,12-15,23-24H,6-9H2,1H3/t12-,13+,14+,15-
• InChIKey: MUBFJPJLSRTENJ-PYHGIMPFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5491413
• LogD (pH = 7.4): 0.5491413
• Log P: 0.5491414
• Molar Refractivity: 114.423 cm^3
• Polarizability: 34.8195 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.86
• LOG S: -2.28
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 2