2-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 530406
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc2c(C)cccc2cc1CO
• InChI: InChI=1S/C22H29N3O3/c1-16-5-3-6-17-13-18(14-26)20(23-19(16)17)25-10-8-22(15-25)7-4-9-24(21(22)27)11-12-28-2/h3,5-6,13,26H,4,7-12,14-15H2,1-2H3
• InChIKey: ALMMRWASIYDBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.685477
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2256598
• LogD (pH = 7.4): 2.479925
• Log P: 2.484407
• Molar Refractivity: 110.2349 cm^3
• Polarizability: 42.99469 Å^3
• Polar Surface Area: 65.9 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: 0.34
• LOG S: -3.6
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5