7-(2-phenylethyl)-2-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 573214
• Molecular Formular: C23H31N3OS
• Molecular Mass: 397.57674
• Monoisotopic Mass: 397.21878363
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: CC(c1scc(n1)C(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1)C
• InChI: InChI=1S/C23H31N3OS/c1-18(2)21-24-20(15-28-21)22(27)26-14-11-23(17-26)10-6-12-25(16-23)13-9-19-7-4-3-5-8-19/h3-5,7-8,15,18H,6,9-14,16-17H2,1-2H3
• InChIKey: GNKYNPMLCZDGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-phenylethyl)-2-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(2-isopropyl-1,3-thiazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.98109084
• LogD (pH = 7.4): 2.507511
• Log P: 4.243385
• Molar Refractivity: 115.5575 cm^3
• Polarizability: 44.392956 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.86
• LOG S: -5.31
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4