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

• ChemBase ID: 837552
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)C[C@@H]([C@H](C3)O)O)[nH]nc(c1)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C13H19N3O3/c1-7-2-10(15-14-7)13(19)16-5-8-3-11(17)12(18)4-9(8)6-16/h2,8-9,11-12,17-18H,3-6H2,1H3,(H,14,15)/t8-,9+,11-,12-/m0/s1
• InChIKey: ZTZBNLNOKYEORR-QCMRWSPLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.847215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2738577
• LogD (pH = 7.4): -1.2751863
• Log P: -1.273674
• Molar Refractivity: 70.0012 cm^3
• Polarizability: 26.331627 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -2.11
• LOG S: -0.64
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 1