9-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 511743
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(nc[nH]1)C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H30N4O2/c1-15-17(21-14-20-15)12-22-8-6-19(7-9-22)5-4-18(24)23(13-19)11-16-3-2-10-25-16/h14,16H,2-13H2,1H3,(H,20,21)
• InChIKey: UDSFIHBPPFHTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(5-methyl-3H-imidazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(tetrahydro-2-furanylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6462004
• LogD (pH = 7.4): -0.7674712
• Log P: 0.15067622
• Molar Refractivity: 97.4413 cm^3
• Polarizability: 37.776733 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -3.07
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4