[3-(furan-3-carbonyl)-9-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 499673
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N1(C(=O)c2cocc2)CC(C2(CC1)CCN(Cc1nc[nH]c1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1c[nH]cn1)C(=O)c1cocc1
• InChI: InChI=1S/C19H26N4O3/c24-12-16-10-23(18(25)15-1-8-26-13-15)7-4-19(16)2-5-22(6-3-19)11-17-9-20-14-21-17/h1,8-9,13-14,16,24H,2-7,10-12H2,(H,20,21)
• InChIKey: IXWKESDHPLLDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(furan-3-carbonyl)-9-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [3-(furan-3-carbonyl)-9-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [3-(3-furoyl)-9-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9030445
• LogD (pH = 7.4): -1.0754629
• Log P: -0.25065428
• Molar Refractivity: 98.4805 cm^3
• Polarizability: 37.41282 Å^3
• Polar Surface Area: 85.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.91
• LOG S: -2.35
• Polar Surface Area: 85.6 Å^2
• Rotatable Bonds: 4