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

• ChemBase ID: 864685
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: N1(c2ccncc2)CCC2(C(CN(Cc3nc[nH]c3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)c1ccncc1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H27N5O/c25-14-16-12-23(13-17-11-21-15-22-17)8-3-19(16)4-9-24(10-5-19)18-1-6-20-7-2-18/h1-2,6-7,11,15-16,25H,3-5,8-10,12-14H2,(H,21,22)
• InChIKey: ZSQNJVXVBYCICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.3261168
• Log P: 0.20147921
• Molar Refractivity: 99.367 cm^3
• Polarizability: 37.916283 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.907321
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0852156

供应商提供(Chembridge)

• Log P: -0.16
• LOG S: -0.55
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2