2-[2-(1H-imidazol-4-yl)ethyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 504588
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)ncsc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)c1ncsc1
• InChI: InChI=1S/C18H23N5O2S/c24-16-2-5-18(10-22(16)7-3-14-8-19-12-20-14)4-1-6-23(11-18)17(25)15-9-26-13-21-15/h8-9,12-13H,1-7,10-11H2,(H,19,20)
• InChIKey: OXAMFAIWGYIMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1,3-thiazol-4-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50820124
• LogD (pH = 7.4): 0.228814
• Log P: 0.28081986
• Molar Refractivity: 98.5189 cm^3
• Polarizability: 37.440548 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.26
• LOG S: -3.0
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4