8-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase ID: 581054
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(sc(c2ncc[nH]2)cc1)C(=O)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C17H22N4OS/c1-20-9-4-17(12-20)5-10-21(11-6-17)16(22)14-3-2-13(23-14)15-18-7-8-19-15/h2-3,7-8H,4-6,9-12H2,1H3,(H,18,19)
• InChIKey: UXGIISBSZBTRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 8-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane
• Synonyms: 8-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-2-methyl-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.753384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.204166
• LogD (pH = 7.4): -0.58251095
• Log P: 1.4790008
• Molar Refractivity: 102.5958 cm^3
• Polarizability: 35.5731 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.19
• LOG S: -2.62
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2