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

• ChemBase ID: 681196
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: C(=O)(N1CCC2(CNC(=O)CC2)CC1)[C@H](Cc1ccccc1)O
• Canonical SMILES: O=C1CCC2(CN1)CCN(CC2)C(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C18H24N2O3/c21-15(12-14-4-2-1-3-5-14)17(23)20-10-8-18(9-11-20)7-6-16(22)19-13-18/h1-5,15,21H,6-13H2,(H,19,22)/t15-/m0/s1
• InChIKey: JDIJWBLYSLDUMF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.06055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48577356
• LogD (pH = 7.4): 0.4857727
• Log P: 0.48577365
• Molar Refractivity: 87.3398 cm^3
• Polarizability: 34.012695 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.27
• LOG S: -3.05
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3