2-cyclopropyl-9-(2-ethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 647415
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c(CC)cccc1)CC2)C1CC1
• Canonical SMILES: CCc1ccccc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H28N2O2/c1-2-16-5-3-4-6-18(16)20(25)22-13-11-21(12-14-22)10-9-19(24)23(15-21)17-7-8-17/h3-6,17H,2,7-15H2,1H3
• InChIKey: HPQKTKRTJKKWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-9-(2-ethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-9-(2-ethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-9-(2-ethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5793357
• LogD (pH = 7.4): 2.5793362
• Log P: 2.5793362
• Molar Refractivity: 98.9453 cm^3
• Polarizability: 37.885693 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.99
• LOG S: -3.38
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3