methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-{[1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 526401
• Molecular Formular: C26H37N3O4
• Molecular Mass: 455.58968
• Monoisotopic Mass: 455.27840668
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc2c(N(C(C)C)CCC2)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc2c(c1)CCCN2C(C)C)C(=O)OC
• InChI: InChI=1S/C26H37N3O4/c1-5-15-33-29-24(30)17-22(25(31)32-4)26(29)10-13-27(14-11-26)18-20-8-9-23-21(16-20)7-6-12-28(23)19(2)3/h5,8-9,16,19,22H,1,6-7,10-15,17-18H2,2-4H3
• InChIKey: FLXDOTLRZOXYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-{[1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-[(1-isopropyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(allyloxy)-8-[(1-isopropyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.858414
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1299019
• LogD (pH = 7.4): 1.931054
• Log P: 3.0918975
• Molar Refractivity: 129.9824 cm^3
• Polarizability: 49.98544 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.36
• LOG S: -5.39
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 8