2-(3-hydroxypropyl)-9-[5-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 684139
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(c(C(C)C)cncn1)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2ncncc2C(C)C)CCC1=O
• InChI: InChI=1S/C19H30N4O2/c1-15(2)16-12-20-14-21-18(16)22-9-6-19(7-10-22)5-4-17(25)23(13-19)8-3-11-24/h12,14-15,24H,3-11,13H2,1-2H3
• InChIKey: YKTQZXMYRZTVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-9-[5-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-9-(5-isopropylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-9-(5-isopropylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.23
• LOG S: -2.78
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 99.975 cm^3
• Polarizability: 37.599663 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.932523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1217226
• LogD (pH = 7.4): 1.2497219
• Log P: 1.2516471