8-(5-acetylpyridin-2-yl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 409578
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(C(=O)C)cc1)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2ccc(cn2)C(=O)C)CCC1=O
• InChI: InChI=1S/C19H27N3O3/c1-15(24)16-4-5-17(20-12-16)21-9-2-7-19(13-21)8-6-18(25)22(14-19)10-3-11-23/h4-5,12,23H,2-3,6-11,13-14H2,1H3
• InChIKey: OYIUQFRODLNKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-acetylpyridin-2-yl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(5-acetylpyridin-2-yl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(5-acetyl-2-pyridinyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.697082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28697908
• LogD (pH = 7.4): 0.42394656
• Log P: 0.4260308
• Molar Refractivity: 97.2118 cm^3
• Polarizability: 36.791138 Å^3
• Polar Surface Area: 73.74 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: 0.88
• LOG S: -2.47
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5