N-[(4-methoxyphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase ID: 390557
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C19H28N4O3/c1-22-11-12-23(14-19(22)8-7-17(24)20-10-9-19)18(25)21-13-15-3-5-16(26-2)6-4-15/h3-6H,7-14H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: NZRNHHVDWDHSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• Synonyms: N-(4-methoxybenzyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.6727 cm^3
• Polarizability: 38.577038 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.427617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4266279
• LogD (pH = 7.4): -0.66581756
• Log P: 0.013477047

供应商提供(Chembridge)

• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -2.14