N-(2-methoxy-6-methylphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide

• ChemBase ID: 593014
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: C(=O)(Nc1c(OC)cccc1C)N1CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: COc1cccc(c1NC(=O)N1CCCN(C2(C1)CCNCC2)C)C
• InChI: InChI=1S/C19H30N4O2/c1-15-6-4-7-16(25-3)17(15)21-18(24)23-13-5-12-22(2)19(14-23)8-10-20-11-9-19/h4,6-7,20H,5,8-14H2,1-3H3,(H,21,24)
• InChIKey: ZNJSAASSCDGZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-6-methylphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide
• IUPAC Traditional name: N-(2-methoxy-6-methylphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide
• Synonyms: N-(2-methoxy-6-methylphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9839525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7737558
• LogD (pH = 7.4): -1.5383714
• Log P: 1.1551192
• Molar Refractivity: 101.857 cm^3
• Polarizability: 38.79612 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -3.52
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 2