2-(2-hydroxyethyl)-8-{[4-(pyridin-2-yl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 370287
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(c3ncccc3)cc1)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2ccc(cc2)c2ccccn2)CCC1=O
• InChI: InChI=1S/C23H29N3O2/c27-15-14-26-18-23(11-9-22(26)28)10-3-13-25(17-23)16-19-5-7-20(8-6-19)21-4-1-2-12-24-21/h1-2,4-8,12,27H,3,9-11,13-18H2
• InChIKey: QMWCMXIDNBQTMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-{[4-(pyridin-2-yl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-{[4-(pyridin-2-yl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-[4-(2-pyridinyl)benzyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1514566
• LogD (pH = 7.4): 0.4629354
• Log P: 2.0803947
• Molar Refractivity: 110.5084 cm^3
• Polarizability: 44.395863 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.56
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5