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

• ChemBase ID: 578752
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)C(N)(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C(N)(C)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-4-23-15-21(10-12-24(13-11-21)19(26)20(2,3)22)14-17(18(23)25)16-8-6-5-7-9-16/h5-9,17H,4,10-15,22H2,1-3H3
• InChIKey: LQFNTRZMVZEKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-amino-2-methylpropanoyl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-amino-2-methylpropanoyl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-(2-methylalanyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Log P: 1.4126056
• Molar Refractivity: 103.4064 cm^3
• Polarizability: 40.43544 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.367943
• LogD (pH = 7.4): 0.15950713

供应商提供(Chembridge)

• Log P: 2.04
• LOG S: -3.55
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1