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

• ChemBase ID: 823469
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1cnccc1C
• InChI: InChI=1S/C21H27N5O2/c1-16-3-8-22-13-18(16)20(28)25-10-6-21(7-11-25)5-2-19(27)26(14-21)9-4-17-12-23-15-24-17/h3,8,12-13,15H,2,4-7,9-11,14H2,1H3,(H,23,24)
• InChIKey: ILFBVNQWCBBSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45951137
• LogD (pH = 7.4): 0.3233868
• Log P: 0.37601826
• Molar Refractivity: 106.7208 cm^3
• Polarizability: 40.459854 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: -0.26
• LOG S: -3.07