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

• ChemBase ID: 514942
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)N1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c25-17-2-5-19(13-23(17)7-3-16-12-20-15-21-16)4-1-6-24(14-19)18(26)22-8-10-27-11-9-22/h12,15H,1-11,13-14H2,(H,20,21)
• InChIKey: HREGRDDWJXEXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(morpholine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(morpholine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(morpholin-4-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5117129
• LogD (pH = 7.4): -0.7746974
• Log P: -0.72269154
• Molar Refractivity: 100.5566 cm^3
• Polarizability: 38.72164 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -3.07
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 3