N-(2-ethoxyphenyl)-3,9-diazaspiro[5.6]dodecane-9-carboxamide

• ChemBase ID: 482971
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(N1CCC2(CCC1)CCNCC2)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H29N3O2/c1-2-24-17-7-4-3-6-16(17)21-18(23)22-14-5-8-19(11-15-22)9-12-20-13-10-19/h3-4,6-7,20H,2,5,8-15H2,1H3,(H,21,23)
• InChIKey: QHGQKWYKHLPFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyphenyl)-3,9-diazaspiro[5.6]dodecane-9-carboxamide
• IUPAC Traditional name: N-(2-ethoxyphenyl)-3,9-diazaspiro[5.6]dodecane-9-carboxamide
• Synonyms: N-(2-ethoxyphenyl)-3,9-diazaspiro[5.6]dodecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.890957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.96497816
• LogD (pH = 7.4): -0.49155122
• Log P: 2.131308
• Molar Refractivity: 97.5998 cm^3
• Polarizability: 37.345512 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -3.78
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3