N-(2-methoxy-5-methylphenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase ID: 473351
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C)C
• InChI: InChI=1S/C20H30N4O3/c1-15-5-6-17(27-4)16(13-15)21-19(26)24-12-11-23(3)20(14-24)8-7-18(25)22(2)10-9-20/h5-6,13H,7-12,14H2,1-4H3,(H,21,26)
• InChIKey: HCKYHVVUUSWECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-5-methylphenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC Traditional name: N-(2-methoxy-5-methylphenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• Synonyms: N-(2-methoxy-5-methylphenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.876016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1978108
• LogD (pH = 7.4): 0.5241972
• Log P: 1.0436698
• Molar Refractivity: 106.5564 cm^3
• Polarizability: 40.330723 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.22
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2