4-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine

• ChemBase ID: 517387
• Molecular Formular: C22H26F2N4O
• Molecular Mass: 400.4648464
• Monoisotopic Mass: 400.20746791
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H26F2N4O/c1-25-20-12-17(5-8-26-20)21(29)28-10-7-22(15-28)6-2-9-27(14-22)13-16-3-4-18(23)19(24)11-16/h3-5,8,11-12H,2,6-7,9-10,13-15H2,1H3,(H,25,26)
• InChIKey: WJTQUCSPFNXIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine
• IUPAC Traditional name: 4-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine
• Synonyms: 4-{[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-N-methyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5490871
• LogD (pH = 7.4): 2.2910933
• Log P: 2.6784608
• Molar Refractivity: 111.1072 cm^3
• Polarizability: 40.826588 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -5.21
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3