3-(2,8-dimethylquinoline-4-carbonyl)-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 470582
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(C(=O)N2CCC3(CC2)CCNCC3)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: O=C(c1cc(C)nc2c1cccc2C)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C21H27N3O/c1-15-4-3-5-17-18(14-16(2)23-19(15)17)20(25)24-12-8-21(9-13-24)6-10-22-11-7-21/h3-5,14,22H,6-13H2,1-2H3
• InChIKey: NAYYKZDFRZDKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,8-dimethylquinoline-4-carbonyl)-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-(2,8-dimethylquinoline-4-carbonyl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-[(2,8-dimethylquinolin-4-yl)carbonyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.86364937
• LogD (pH = 7.4): -0.38662207
• Log P: 2.3711727
• Molar Refractivity: 100.8797 cm^3
• Polarizability: 39.98361 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -3.44
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1