9-(3-hydroxypyridine-2-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 665862
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: C(=O)(c1ncccc1O)N1CCC2(CN(C(=O)CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C23H27N3O3/c27-19-7-4-13-24-21(19)22(29)25-15-11-23(12-16-25)10-8-20(28)26(17-23)14-9-18-5-2-1-3-6-18/h1-7,13,27H,8-12,14-17H2
• InChIKey: PRFBNFUEVAILAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-hydroxypyridine-2-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(3-hydroxypyridine-2-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(3-hydroxypyridin-2-yl)carbonyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.523365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6794758
• LogD (pH = 7.4): 2.4470136
• Log P: 2.6835284
• Molar Refractivity: 110.9115 cm^3
• Polarizability: 42.481762 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.29
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4