N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 340365
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: C1(C2(C1)CCNCC2)C(=O)N(CCCOc1cc(c(cc1)C)C)C
• Canonical SMILES: O=C(C1CC21CCNCC2)N(CCCOc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H30N2O2/c1-15-5-6-17(13-16(15)2)24-12-4-11-22(3)19(23)18-14-20(18)7-9-21-10-8-20/h5-6,13,18,21H,4,7-12,14H2,1-3H3
• InChIKey: PSBPEMYHUUNIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8452655
• LogD (pH = 7.4): -0.15934983
• Log P: 2.374834
• Molar Refractivity: 97.4124 cm^3
• Polarizability: 37.911972 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -3.94
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6