4-(3-{8-ethyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}phenyl)-2-methylbutan-2-ol

• ChemBase ID: 713999
• Molecular Formular: C23H36N2O2
• Molecular Mass: 372.54414
• Monoisotopic Mass: 372.2776784
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC2(CN(CCC2)CC)CCC1
• Canonical SMILES: CCN1CCCC2(C1)CCCN(C2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H36N2O2/c1-4-24-14-6-11-23(17-24)12-7-15-25(18-23)21(26)20-9-5-8-19(16-20)10-13-22(2,3)27/h5,8-9,16,27H,4,6-7,10-15,17-18H2,1-3H3
• InChIKey: HIZXEOWNRPSMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{8-ethyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}phenyl)-2-methylbutan-2-ol
• IUPAC Traditional name: 4-(3-{8-ethyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}phenyl)-2-methylbutan-2-ol
• Synonyms: 4-{3-[(8-ethyl-2,8-diazaspiro[5.5]undec-2-yl)carbonyl]phenyl}-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.012943786
• LogD (pH = 7.4): 1.5286301
• Log P: 3.283429
• Molar Refractivity: 112.2899 cm^3
• Polarizability: 43.240868 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -4.17
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5