1-[7-(hydroxymethyl)-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase ID: 851995
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: n1c(onc1C)CN1CC(C2(CCN(C(=O)C)CC2)CC1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)C)Cc1onc(n1)C
• InChI: InChI=1S/C16H26N4O3/c1-12-17-15(23-18-12)10-19-6-3-16(14(9-19)11-21)4-7-20(8-5-16)13(2)22/h14,21H,3-11H2,1-2H3
• InChIKey: DHOYIPVZIKZFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(hydroxymethyl)-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[7-(hydroxymethyl)-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• Synonyms: {9-acetyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.476242
• LogD (pH = 7.4): -0.8707726
• Log P: -0.56029904
• Molar Refractivity: 87.4315 cm^3
• Polarizability: 33.092297 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.78
• LOG S: -2.19
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3