8-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 558640
• Molecular Formular: C25H27FN2O5
• Molecular Mass: 454.4906832
• Monoisotopic Mass: 454.19040019
• SMILES: N1(C2(CCN(C(=O)CCc3cc4c(OCO4)cc3)CC2)CCC1=O)OCc1c(F)cccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N2OCc1ccccc1F)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H27FN2O5/c26-20-4-2-1-3-19(20)16-33-28-24(30)9-10-25(28)11-13-27(14-12-25)23(29)8-6-18-5-7-21-22(15-18)32-17-31-21/h1-5,7,15H,6,8-14,16-17H2
• InChIKey: DSBRTJPTCPASIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-[(2-fluorobenzyl)oxy]-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7419558
• LogD (pH = 7.4): 2.741956
• Log P: 2.741956
• Molar Refractivity: 118.0355 cm^3
• Polarizability: 45.852245 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.12
• LOG S: -5.18
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6