(3aR,5R,6S,7aS)-2-(1H-1,2,3-benzotriazole-5-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 389084
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[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)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C15H18N4O3/c20-13-4-9-6-19(7-10(9)5-14(13)21)15(22)8-1-2-11-12(3-8)17-18-16-11/h1-3,9-10,13-14,20-21H,4-7H2,(H,16,17,18)/t9-,10+,13+,14-
• InChIKey: DNWOTEONQDDMPJ-DHPDLVEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(1H-1,2,3-benzotriazole-5-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(1H-1,2,3-benzotriazole-5-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(1H-1,2,3-benzotriazol-5-ylcarbonyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206996
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.30202517
• LogD (pH = 7.4): -0.36248174
• Log P: -0.301193
• Molar Refractivity: 79.8449 cm^3
• Polarizability: 31.144762 Å^3
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.91
• LOG S: -1.94
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 1