2-cyclopropyl-9-[(4-oxo-4H-chromen-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 516463
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CCC2(CN(C(=O)CC2)C2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C22H26N2O3/c25-20-7-8-22(15-24(20)17-5-6-17)9-11-23(12-10-22)13-16-14-27-19-4-2-1-3-18(19)21(16)26/h1-4,14,17H,5-13,15H2
• InChIKey: GWMQFRMBRMGYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-9-[(4-oxo-4H-chromen-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-9-[(4-oxochromen-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-9-[(4-oxo-4H-chromen-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Polarizability: 40.098564 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14534989
• LogD (pH = 7.4): 1.4907638
• Log P: 1.8431143
• Molar Refractivity: 103.52 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -3.95