2-(dimethyl-1,3-thiazole-5-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 854388
• Molecular Formular: C21H26FN3OS
• Molecular Mass: 387.5140432
• Monoisotopic Mass: 387.17806169
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)c(nc(s1)C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C21H26FN3OS/c1-15-19(27-16(2)23-15)20(26)25-11-9-21(14-25)8-3-10-24(13-21)12-17-4-6-18(22)7-5-17/h4-7H,3,8-14H2,1-2H3
• InChIKey: WMMYHUYEHBMWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazole-5-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazole-5-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.12785591
• LogD (pH = 7.4): 1.9016631
• Log P: 2.7318628
• Molar Refractivity: 106.5651 cm^3
• Polarizability: 40.382015 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.4
• LOG S: -4.62
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3