2-(3-hydroxypropyl)-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 559226
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnccc1)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2cccnc2)CCC1=O
• InChI: InChI=1S/C18H27N3O2/c22-12-2-9-21-15-18(5-4-17(21)23)6-10-20(11-7-18)14-16-3-1-8-19-13-16/h1,3,8,13,22H,2,4-7,9-12,14-15H2
• InChIKey: VNJYVHOZHBMRGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9356985
• LogD (pH = 7.4): -1.186554
• Log P: -0.048628774
• Molar Refractivity: 90.7636 cm^3
• Polarizability: 35.26269 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: 0.05
• LOG S: -1.57
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5