(1R,3S)-7-(1-tert-butyl-1H-pyrrole-3-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 638612
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: c1(C(=O)N2CCC3([C@H](C[C@H]3O)O)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)c1ccn(c1)C(C)(C)C)O
• InChI: InChI=1S/C17H26N2O3/c1-16(2,3)19-7-4-12(11-19)15(22)18-8-5-17(6-9-18)13(20)10-14(17)21/h4,7,11,13-14,20-21H,5-6,8-10H2,1-3H3/t13-,14+
• InChIKey: SFRQEUCYZJNENC-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(1-tert-butyl-1H-pyrrole-3-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-(1-tert-butylpyrrole-3-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51261693
• LogD (pH = 7.4): 0.512617
• Log P: 0.51261705
• Molar Refractivity: 85.3428 cm^3
• Polarizability: 32.68851 Å^3
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.06
• LOG S: -2.69
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 2