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

• ChemBase ID: 544603
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C22H27FN4O/c1-24-20-13-17(7-10-25-20)21(28)27-12-9-22(16-27)8-4-11-26(15-22)14-18-5-2-3-6-19(18)23/h2-3,5-7,10,13H,4,8-9,11-12,14-16H2,1H3,(H,24,25)
• InChIKey: FLWMXXAAMJZPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine
• IUPAC Traditional name: 4-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine
• Synonyms: 4-{[7-(2-fluorobenzyl)-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): -0.033803467
• LogD (pH = 7.4): 1.8151321
• Log P: 2.5357587
• Molar Refractivity: 110.8908 cm^3
• Polarizability: 41.13356 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: 3.13
• LOG S: -4.3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3