9-(3-phenylpropanoyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 757964
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1ccccc1)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)CCc2ccccc2)CCC1=O
• InChI: InChI=1S/C21H28N2O2/c1-2-14-23-17-21(11-10-20(23)25)12-15-22(16-13-21)19(24)9-8-18-6-4-3-5-7-18/h2-7H,1,8-17H2
• InChIKey: OLMGGAGKABUJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-phenylpropanoyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(3-phenylpropanoyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-(3-phenylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.311765
• LogD (pH = 7.4): 2.3117654
• Log P: 2.3117654
• Molar Refractivity: 99.907 cm^3
• Polarizability: 38.670715 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.98
• LOG S: -4.23
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5