7-{[4-(propan-2-yl)phenyl]methyl}-2-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 749761
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(c2nccs2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1nccs1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H27N3OS/c1-16(2)18-6-4-17(5-7-18)14-23-11-3-8-21(19(23)25)9-12-24(15-21)20-22-10-13-26-20/h4-7,10,13,16H,3,8-9,11-12,14-15H2,1-2H3
• InChIKey: DSRGVCLIRGOHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(propan-2-yl)phenyl]methyl}-2-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(4-isopropylphenyl)methyl]-2-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(4-isopropylbenzyl)-2-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3439484
• LogD (pH = 7.4): 4.345701
• Log P: 4.3457236
• Molar Refractivity: 106.5846 cm^3
• Polarizability: 40.59489 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.36
• LOG S: -4.76
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4