7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 411427
• Molecular Formular: C21H29FN2O2S
• Molecular Mass: 392.5305632
• Monoisotopic Mass: 392.1933774
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(CC1)C1CCSCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C1CCSCC1)F
• InChI: InChI=1S/C21H29FN2O2S/c1-26-18-3-4-19(22)16(13-18)14-23-9-2-7-21(20(23)25)8-10-24(15-21)17-5-11-27-12-6-17/h3-4,13,17H,2,5-12,14-15H2,1H3
• InChIKey: LGBLIPZDYLTWCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2-fluoro-5-methoxybenzyl)-2-(tetrahydro-2H-thiopyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.78492993
• LogD (pH = 7.4): -0.28321597
• Log P: 2.7042425
• Molar Refractivity: 108.3463 cm^3
• Polarizability: 41.89577 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: 2.49
• LOG S: -2.98
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3