N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 343541
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1C(C(=O)NCCc2cc(OCCC(C)C)ccc2)CC2(C1)CCNCC2
• Canonical SMILES: CC(CCOc1cccc(c1)CCNC(=O)C1NCC2(C1)CCNCC2)C
• InChI: InChI=1S/C22H35N3O2/c1-17(2)7-13-27-19-5-3-4-18(14-19)6-10-24-21(26)20-15-22(16-25-20)8-11-23-12-9-22/h3-5,14,17,20,23,25H,6-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: WLVZOPAEECJZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.455368
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.051782
• LogD (pH = 7.4): -2.7623024
• Log P: 2.3890026
• Molar Refractivity: 109.1361 cm^3
• Polarizability: 43.27859 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.66
• LOG S: -4.2
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 8