9-(2-ethylpyridine-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 566107
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)CC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H29N5O2/c1-2-18-13-17(4-9-24-18)21(29)26-11-7-22(8-12-26)6-3-20(28)27(15-22)10-5-19-14-23-16-25-19/h4,9,13-14,16H,2-3,5-8,10-12,15H2,1H3,(H,23,25)
• InChIKey: IGHWCUBSRTVUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-ethylpyridine-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-ethylpyridine-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-ethylisonicotinoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10464243
• LogD (pH = 7.4): 0.64236796
• Log P: 0.6945029
• Molar Refractivity: 110.898 cm^3
• Polarizability: 42.297333 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -3.55
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5