3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 497952
• Molecular Formular: C16H21FN2O4
• Molecular Mass: 324.3473432
• Monoisotopic Mass: 324.14853538
• SMILES: C1(=O)N(Cc2c(cc(c(c2)OC)OC)F)CC2(O1)CCNCC2
• Canonical SMILES: COc1cc(CN2CC3(OC2=O)CCNCC3)c(cc1OC)F
• InChI: InChI=1S/C16H21FN2O4/c1-21-13-7-11(12(17)8-14(13)22-2)9-19-10-16(23-15(19)20)3-5-18-6-4-16/h7-8,18H,3-6,9-10H2,1-2H3
• InChIKey: GKVOWLCKXRSHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(2-fluoro-4,5-dimethoxybenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2129593
• LogD (pH = 7.4): -1.2753731
• Log P: 0.98418945
• Molar Refractivity: 81.7153 cm^3
• Polarizability: 31.81451 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -2.19
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4