9-[6-(1-hydroxyethyl)pyridin-2-yl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 865943
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CC=C)CC2)cccc1C(O)C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)c2cccc(n2)C(O)C)CCC1=O
• InChI: InChI=1S/C19H27N3O2/c1-3-11-22-14-19(8-7-18(22)24)9-12-21(13-10-19)17-6-4-5-16(20-17)15(2)23/h3-6,15,23H,1,7-14H2,2H3
• InChIKey: TWKRMOBFXIWYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[6-(1-hydroxyethyl)pyridin-2-yl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[6-(1-hydroxyethyl)pyridin-2-yl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-[6-(1-hydroxyethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3795073
• LogD (pH = 7.4): 1.9413618
• Log P: 1.9567543
• Molar Refractivity: 95.7556 cm^3
• Polarizability: 36.474453 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -2.57
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4