2-[2-hydroxy-2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 313260
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CC(c1ncccc1)O
• Canonical SMILES: O=C1CCC2(CN1CC(c1ccccn1)O)CCNCC2
• InChI: InChI=1S/C16H23N3O2/c20-14(13-3-1-2-8-18-13)11-19-12-16(5-4-15(19)21)6-9-17-10-7-16/h1-3,8,14,17,20H,4-7,9-12H2
• InChIKey: NFKLVAGVYFQOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-hydroxy-2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-hydroxy-2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxy-2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.405007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4646006
• LogD (pH = 7.4): -2.731458
• Log P: -0.19820827
• Molar Refractivity: 79.8266 cm^3
• Polarizability: 31.581142 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -1.19
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3