7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 524422
• Molecular Formular: C21H25FN2O2S
• Molecular Mass: 388.4988032
• Monoisotopic Mass: 388.16207727
• SMILES: N1(C(=O)c2cscc2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cscc1)F
• InChI: InChI=1S/C21H25FN2O2S/c1-26-18-3-4-19(22)17(11-18)12-23-8-2-6-21(14-23)7-9-24(15-21)20(25)16-5-10-27-13-16/h3-5,10-11,13H,2,6-9,12,14-15H2,1H3
• InChIKey: WGBVHGWFBFFGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2-fluoro-5-methoxybenzyl)-2-(3-thienylcarbonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.155635
• LogD (pH = 7.4): 2.8524044
• Log P: 3.3089664
• Molar Refractivity: 106.1094 cm^3
• Polarizability: 40.253963 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.51
• LOG S: -3.61
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3