1-[9-acetyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 394801
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C(=O)C)CC(C2(CC1)CCN(C(=O)CCn1nccc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)CCn1cccn1)C(=O)C
• InChI: InChI=1S/C18H28N4O3/c1-15(24)21-12-6-18(16(13-21)14-23)4-10-20(11-5-18)17(25)3-9-22-8-2-7-19-22/h2,7-8,16,23H,3-6,9-14H2,1H3
• InChIKey: VLKFZPYJGTUUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-acetyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[9-acetyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: {3-acetyl-9-[3-(1H-pyrazol-1-yl)propanoyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3663423
• LogD (pH = 7.4): -1.3662089
• Log P: -1.3662072
• Molar Refractivity: 105.6243 cm^3
• Polarizability: 36.378258 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.8
• LOG S: -2.37
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4