1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-(2-methoxyphenyl)ethan-1-one

• ChemBase ID: 782493
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C(=O)(N1CCC2(CCC1)CCNCC2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H28N2O2/c1-23-17-6-3-2-5-16(17)15-18(22)21-13-4-7-19(10-14-21)8-11-20-12-9-19/h2-3,5-6,20H,4,7-15H2,1H3
• InChIKey: RNYKBVUVZSUZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-(2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-(2-methoxyphenyl)ethanone
• Synonyms: 9-[(2-methoxyphenyl)acetyl]-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3951563
• LogD (pH = 7.4): -0.9220005
• Log P: 1.8357891
• Molar Refractivity: 92.4413 cm^3
• Polarizability: 36.221577 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.69
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3