3-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridin-2-ol

• ChemBase ID: 653637
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(c1c(nccc1)O)N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1cccnc1O)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-2-25-16-19(18-7-4-3-5-8-18)15-23(17-25)10-13-26(14-11-23)22(28)20-9-6-12-24-21(20)27/h3-9,12,19H,2,10-11,13-17H2,1H3,(H,24,27)
• InChIKey: LBSFZAIKBLSBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridin-2-ol
• IUPAC Traditional name: 3-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridin-2-ol
• Synonyms: 3-[(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.16521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28089347
• LogD (pH = 7.4): 1.4957541
• Log P: 3.2626317
• Molar Refractivity: 111.9191 cm^3
• Polarizability: 42.717182 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.68
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3