2-(3-hydroxypropyl)-8-(6-methylquinolin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 352842
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(c2c3c(ncc2)ccc(c3)C)CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2ccnc3c2cc(C)cc3)CCC1=O
• InChI: InChI=1S/C22H29N3O2/c1-17-4-5-19-18(14-17)20(7-10-23-19)24-11-2-8-22(15-24)9-6-21(27)25(16-22)12-3-13-26/h4-5,7,10,14,26H,2-3,6,8-9,11-13,15-16H2,1H3
• InChIKey: FDDWKNWDCFWVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-8-(6-methylquinolin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-8-(6-methylquinolin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-8-(6-methyl-4-quinolinyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.932523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83945966
• LogD (pH = 7.4): 1.4206223
• Log P: 2.1626742
• Molar Refractivity: 107.6149 cm^3
• Polarizability: 42.315517 Å^3
• Polar Surface Area: 56.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -4.07
• Polar Surface Area: 56.67 Å^2