8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 703124
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)C2=Cc3ccccc3OC=C2)CCC1=O
• InChI: InChI=1S/C22H26N2O3/c1-2-23-15-22(11-8-20(23)25)10-5-12-24(16-22)21(26)18-9-13-27-19-7-4-3-6-17(19)14-18/h3-4,6-7,9,13-14H,2,5,8,10-12,15-16H2,1H3
• InChIKey: IXLSKNCGESSTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(1-benzoxepin-4-ylcarbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9500773
• LogD (pH = 7.4): 1.9500799
• Log P: 1.9500799
• Molar Refractivity: 105.614 cm^3
• Polarizability: 40.28645 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.05
• LOG S: -3.62
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2