9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 421520
• Molecular Formular: C18H26ClNO3
• Molecular Mass: 339.85694
• Monoisotopic Mass: 339.16012138
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CCC2(CC1)CCOCC2
• Canonical SMILES: COc1c(CN2CCC3(CC2)CCOCC3)cc(cc1OC)Cl
• InChI: InChI=1S/C18H26ClNO3/c1-21-16-12-15(19)11-14(17(16)22-2)13-20-7-3-18(4-8-20)5-9-23-10-6-18/h11-12H,3-10,13H2,1-2H3
• InChIKey: AWWQBAPTVYGIIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-(5-chloro-2,3-dimethoxybenzyl)-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49768767
• LogD (pH = 7.4): 2.2381525
• Log P: 2.8182607
• Molar Refractivity: 93.0469 cm^3
• Polarizability: 36.406567 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -3.22
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4