1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase ID: 601590
• Molecular Formular: C24H30F2N4O
• Molecular Mass: 428.5180064
• Monoisotopic Mass: 428.23876804
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: CN(CC(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)Cc1cccnc1
• InChI: InChI=1S/C24H30F2N4O/c1-28(14-20-4-2-9-27-13-20)16-23(31)30-11-8-24(18-30)7-3-10-29(17-24)15-19-5-6-21(25)22(26)12-19/h2,4-6,9,12-13H,3,7-8,10-11,14-18H2,1H3
• InChIKey: MTYCKSPNIOZDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• Synonyms: 2-[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9583057
• LogD (pH = 7.4): 1.883899
• Log P: 2.3730223
• Molar Refractivity: 117.971 cm^3
• Polarizability: 45.080166 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -1.89
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6