{9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase ID: 547679
• Molecular Formular: C20H32N6O
• Molecular Mass: 372.50768
• Monoisotopic Mass: 372.26375967
• SMILES: c1(cn(nc1)CC)CN1CCC2(C(CN(Cc3ncc[nH]3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cnn(c1)CC)Cc1ncc[nH]1
• InChI: InChI=1S/C20H32N6O/c1-2-26-13-17(11-23-26)12-24-8-3-20(4-9-24)5-10-25(14-18(20)16-27)15-19-21-6-7-22-19/h6-7,11,13,18,27H,2-5,8-10,12,14-16H2,1H3,(H,21,22)
• InChIKey: DPIOKMQCTMQIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {9-[(1-ethylpyrazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: [9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.6474
• LogD (pH = 7.4): -1.4066796
• Log P: 0.028867126
• Molar Refractivity: 119.1392 cm^3
• Polarizability: 41.456264 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.41
• LOG S: -1.87
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 6