2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 480657
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(cc1)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: Cc1ccc(nc1)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C20H27N5O/c1-16-3-4-18(22-11-16)24-9-2-7-20(13-24)8-5-19(26)25(14-20)10-6-17-12-21-15-23-17/h3-4,11-12,15H,2,5-10,13-14H2,1H3,(H,21,23)
• InChIKey: YEGKPMOZOUGDHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methyl-2-pyridinyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.025948439
• LogD (pH = 7.4): 1.7847596
• Log P: 1.9364347
• Molar Refractivity: 102.4371 cm^3
• Polarizability: 38.750088 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -3.05
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4