(1R,3S)-7-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 837482
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)c1n[nH]c2c1CCCC2)O
• InChI: InChI=1S/C16H23N3O3/c20-12-9-13(21)16(12)5-7-19(8-6-16)15(22)14-10-3-1-2-4-11(10)17-18-14/h12-13,20-21H,1-9H2,(H,17,18)/t12-,13+
• InChIKey: LJANXQPWBJFVKU-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.822117
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.061475426
• LogD (pH = 7.4): 0.06147919
• Log P: 0.0614794
• Molar Refractivity: 82.7108 cm^3
• Polarizability: 31.034494 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: -0.7
• LOG S: -2.14
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 1