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

• ChemBase ID: 613356
• Molecular Formular: C23H31N3OS
• Molecular Mass: 397.57674
• Monoisotopic Mass: 397.21878363
• SMILES: c1(C(=O)N2CC3(CN(CCCc4ccccc4)CCC3)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCC2(C1)CCCN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C23H31N3OS/c1-18-21(28-19(2)24-18)22(27)26-15-12-23(17-26)11-7-14-25(16-23)13-6-10-20-8-4-3-5-9-20/h3-5,8-9H,6-7,10-17H2,1-2H3
• InChIKey: LAPUZDPNZVNFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.023411505
• LogD (pH = 7.4): 1.3636066
• Log P: 3.3223906
• Molar Refractivity: 115.7047 cm^3
• Polarizability: 44.313877 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: 3.81
• LOG S: -4.85
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5