2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 526004
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C19H24N4O2/c1-22-13-19(25-18(22)24)7-4-9-23(10-8-19)17-15(12-20)11-14-5-2-3-6-16(14)21-17/h11H,2-10,13H2,1H3
• InChIKey: IMMRYUCHHZYJIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.7828617
• Log P: 2.7829392
• Molar Refractivity: 95.3343 cm^3
• Polarizability: 35.92013 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7768314

供应商提供(Chembridge)

• Log P: 2.89
• LOG S: -4.42
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 1
• H Acceptors: 4
• H Donor: 0