9-[2-(dimethylamino)acetyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 765404
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CN(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)CN(C)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-4-23-16-21(10-12-24(13-11-21)19(25)15-22(2)3)14-18(20(23)26)17-8-6-5-7-9-17/h5-9,18H,4,10-16H2,1-3H3
• InChIKey: IVOQXPZMVXZIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(dimethylamino)acetyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(dimethylamino)acetyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(N,N-dimethylglycyl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.76368034
• LogD (pH = 7.4): 0.87324065
• Log P: 1.2267039
• Molar Refractivity: 104.2685 cm^3
• Polarizability: 40.43544 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -3.57
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4