2-{2-[ethyl(3-methylphenyl)amino]ethyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 866314
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCN1CC2(CCNCC2)CCC1=O
• InChI: InChI=1S/C20H31N3O/c1-3-22(18-6-4-5-17(2)15-18)13-14-23-16-20(8-7-19(23)24)9-11-21-12-10-20/h4-6,15,21H,3,7-14,16H2,1-2H3
• InChIKey: FHIXXXSRTVIMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[ethyl(3-methylphenyl)amino]ethyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-{2-[ethyl(3-methylphenyl)amino]ethyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-{2-[ethyl(3-methylphenyl)amino]ethyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89264584
• LogD (pH = 7.4): -0.0631238
• Log P: 2.471659
• Molar Refractivity: 100.1629 cm^3
• Polarizability: 38.460346 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.23
• LOG S: -4.36
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5