2-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 772751
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)CN2CC3(C(=O)NCCC3)CC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C20H27N3O2/c1-15-5-6-17-16(12-15)4-2-10-23(17)18(24)13-22-11-8-20(14-22)7-3-9-21-19(20)25/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,21,25)
• InChIKey: YHBLITFWIOSOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[2-(6-methyl-3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.235447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8955618
• LogD (pH = 7.4): 0.8777034
• Log P: 1.6926323
• Molar Refractivity: 98.1339 cm^3
• Polarizability: 37.774292 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.53
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2