1-{5-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 550209
• Molecular Formular: C25H35N3O3S
• Molecular Mass: 457.6287
• Monoisotopic Mass: 457.239913
• SMILES: C1(C2(C1)CCN(C(=O)c1sc(cc1)C(=O)C)CC2)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(s1)C(=O)C)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H35N3O3S/c1-18(29)21-7-8-22(32-21)24(31)27-11-9-25(10-12-27)17-20(25)23(30)28-15-13-26(14-16-28)19-5-3-2-4-6-19/h7-8,19-20H,2-6,9-17H2,1H3
• InChIKey: AJPQGBPYNBQGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-[5-({1-[(4-cyclohexyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]oct-6-yl}carbonyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686909
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.22418883
• LogD (pH = 7.4): 1.548834
• Log P: 2.3574572
• Molar Refractivity: 126.2899 cm^3
• Polarizability: 48.574165 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.78
• LOG S: -3.47
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4