2-(1-benzoxepine-4-carbonyl)-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 700703
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)C2=Cc3c(OC=C2)cccc3)CC1
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C24H28N2O3/c27-22(19-10-15-29-21-9-4-1-6-18(21)16-19)25-14-12-24(17-25)11-5-13-26(23(24)28)20-7-2-3-8-20/h1,4,6,9-10,15-16,20H,2-3,5,7-8,11-14,17H2
• InChIKey: AWLFPLSUNASNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzoxepine-4-carbonyl)-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(1-benzoxepine-4-carbonyl)-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(1-benzoxepin-4-ylcarbonyl)-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.859429
• LogD (pH = 7.4): 2.859432
• Log P: 2.859432
• Molar Refractivity: 112.8834 cm^3
• Polarizability: 43.241016 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: 2.75
• LOG S: -4.41
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2