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

• ChemBase ID: 431540
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c1(n(ccn1)CC)CN1CCC2(C(CN(Cc3ncccc3)CC2)CO)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)CCN(CC2CO)Cc1ccccn1
• InChI: InChI=1S/C22H33N5O/c1-2-27-14-10-24-21(27)17-25-11-6-22(7-12-25)8-13-26(15-19(22)18-28)16-20-5-3-4-9-23-20/h3-5,9-10,14,19,28H,2,6-8,11-13,15-18H2,1H3
• InChIKey: FVXSFJAXIGUPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.788466
• LogD (pH = 7.4): -0.41008386
• Log P: 0.6884826
• Molar Refractivity: 112.4534 cm^3
• Polarizability: 43.75267 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -0.02
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 6