7-(2-cyclohexylethyl)-2-(1H-imidazole-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 458786
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: N1(C(=O)c2[nH]cnc2)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(c1cnc[nH]1)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C20H32N4O/c25-19(18-13-21-16-22-18)24-12-9-20(15-24)8-4-10-23(14-20)11-7-17-5-2-1-3-6-17/h13,16-17H,1-12,14-15H2,(H,21,22)
• InChIKey: NIGPWFADKBJMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-cyclohexylethyl)-2-(1H-imidazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(2-cyclohexylethyl)-2-(3H-imidazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2-cyclohexylethyl)-2-(1H-imidazol-5-ylcarbonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.279952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.461571
• LogD (pH = 7.4): -0.24705917
• Log P: 1.3750565
• Molar Refractivity: 100.9667 cm^3
• Polarizability: 38.786373 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.46
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4