9-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 717346
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)[C@@H](N(C)C)Cc1ccccc1
• Canonical SMILES: CN([C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)C)Cc1ccccc1)C
• InChI: InChI=1S/C21H31N3O2/c1-22(2)18(15-17-7-5-4-6-8-17)20(26)24-13-11-21(12-14-24)10-9-19(25)23(3)16-21/h4-8,18H,9-16H2,1-3H3/t18-/m0/s1
• InChIKey: ZMVVWXFUCHZKGS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(N,N-dimethyl-L-phenylalanyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.64502305
• LogD (pH = 7.4): 1.0207686
• Log P: 1.4181962
• Molar Refractivity: 103.9633 cm^3
• Polarizability: 40.436916 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: 2.1
• LOG S: -3.6
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4