1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4,4,4-trifluorobutan-1-one

• ChemBase ID: 640822
• Molecular Formular: C21H29F3N2O3
• Molecular Mass: 414.4617696
• Monoisotopic Mass: 414.21302746
• SMILES: N1(C(=O)CCC(F)(F)F)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C21H29F3N2O3/c1-28-17-6-3-5-16(19(17)29-2)13-25-11-4-8-20(14-25)10-12-26(15-20)18(27)7-9-21(22,23)24/h3,5-6H,4,7-15H2,1-2H3
• InChIKey: FTUICHASAHRRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4,4,4-trifluorobutan-1-one
• IUPAC Traditional name: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4,4,4-trifluorobutan-1-one
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16874053
• LogD (pH = 7.4): 1.9395736
• Log P: 2.7092428
• Molar Refractivity: 104.5911 cm^3
• Polarizability: 39.82229 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.91
• LOG S: -3.24
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4