1,9-dimethyl-10-oxo-N-[4-(propan-2-yl)phenyl]-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase ID: 487392
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)Nc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)17-5-7-18(8-6-17)22-20(27)25-14-13-24(4)21(15-25)10-9-19(26)23(3)12-11-21/h5-8,16H,9-15H2,1-4H3,(H,22,27)
• InChIKey: ZAQQHOVRFMVNIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-10-oxo-N-[4-(propan-2-yl)phenyl]-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC Traditional name: N-(4-isopropylphenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• Synonyms: N-(4-isopropylphenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33858898
• LogD (pH = 7.4): 1.3909051
• Log P: 1.9329288
• Molar Refractivity: 109.2428 cm^3
• Polarizability: 41.481773 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -4.04
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2