methyl 2-[(4-hydroxyquinolin-2-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

• ChemBase ID: 321890
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)OC)CC2(CN(Cc3nc4c(c(c3)O)cccc4)CC2)CCC1
• Canonical SMILES: COC(=O)N1CCCC2(C1)CCN(C2)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-26-19(25)23-9-4-7-20(14-23)8-10-22(13-20)12-15-11-18(24)16-5-2-3-6-17(16)21-15/h2-3,5-6,11H,4,7-10,12-14H2,1H3,(H,21,24)
• InChIKey: IWLPKKWPXOJCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-hydroxyquinolin-2-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
• IUPAC Traditional name: methyl 2-[(4-hydroxyquinolin-2-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
• Synonyms: methyl 2-[(4-hydroxyquinolin-2-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.047117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34339717
• LogD (pH = 7.4): 1.9282409
• Log P: 2.2441716
• Molar Refractivity: 98.6571 cm^3
• Polarizability: 39.768696 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -2.84