2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-methoxyphenol

• ChemBase ID: 824504
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: C(=O)(c1c(c(OC)ccc1)O)N1CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c1-29-20-9-4-7-18(21(20)27)22(28)26-13-11-23(16-26)10-5-12-25(15-23)14-17-6-2-3-8-19(17)24/h2-4,6-9,27H,5,10-16H2,1H3
• InChIKey: ROMJPACZPBSQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-methoxyphenol
• IUPAC Traditional name: 2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-methoxyphenol
• Synonyms: 2-{[7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.802193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.407707
• LogD (pH = 7.4): 3.1509655
• Log P: 3.492989
• Molar Refractivity: 110.9845 cm^3
• Polarizability: 42.183434 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -3.95
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3