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

• ChemBase ID: 697415
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)NCCc2ccccc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H30N4O2/c1-22-13-11-20(10-8-18(22)25)16-24(15-14-23(20)2)19(26)21-12-9-17-6-4-3-5-7-17/h3-7H,8-16H2,1-2H3,(H,21,26)
• InChIKey: JARJKEKUJRFPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5901364
• LogD (pH = 7.4): 0.13985981
• Log P: 0.68348557
• Molar Refractivity: 102.8612 cm^3
• Polarizability: 39.731564 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.73
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3