{9-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3-(3-methylbut-2-en-1-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase ID: 455249
• Molecular Formular: C21H36N4O
• Molecular Mass: 360.53674
• Monoisotopic Mass: 360.28891179
• SMILES: c1(n(c(nc1)C)C)CN1CCC2(C(CN(CC=C(C)C)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CC=C(C)C)CCC21CCN(CC2)Cc1cnc(n1C)C
• InChI: InChI=1S/C21H36N4O/c1-17(2)5-9-24-10-6-21(19(14-24)16-26)7-11-25(12-8-21)15-20-13-22-18(3)23(20)4/h5,13,19,26H,6-12,14-16H2,1-4H3
• InChIKey: WJEGYTOXZOWSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {9-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3-(3-methylbut-2-en-1-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {9-[(2,3-dimethylimidazol-4-yl)methyl]-3-(3-methylbut-2-en-1-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: [9-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3-(3-methylbut-2-en-1-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.4145517
• LogD (pH = 7.4): -1.5863038
• Log P: 1.0745475
• Molar Refractivity: 109.8807 cm^3
• Polarizability: 42.111084 Å^3
• Polar Surface Area: 44.53 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: 0.99
• LOG S: -1.67
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5