3-(2H-1,3-benzodioxol-5-yl)-1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one

• ChemBase ID: 341141
• Molecular Formular: C25H28F2N2O3
• Molecular Mass: 442.4982264
• Monoisotopic Mass: 442.20679921
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28F2N2O3/c26-20-5-2-19(12-21(20)27)14-28-10-1-8-25(15-28)9-11-29(16-25)24(30)7-4-18-3-6-22-23(13-18)32-17-31-22/h2-3,5-6,12-13H,1,4,7-11,14-17H2
• InChIKey: MCJLZSPMMRRYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)propanoyl]-7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8030348
• LogD (pH = 7.4): 3.4727464
• Log P: 3.8768651
• Molar Refractivity: 117.1761 cm^3
• Polarizability: 45.109562 Å^3
• Polar Surface Area: 42.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.66
• LOG S: -3.89
• Polar Surface Area: 42.01 Å^2