2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 820070
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(O)ccc1)CC2)C(=O)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-13(21)20-12-18(10-16(20)17(23)24)5-7-19(8-6-18)11-14-3-2-4-15(22)9-14/h2-4,9,16,22H,5-8,10-12H2,1H3,(H,23,24)
• InChIKey: MNNMJYVONGPIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-(3-hydroxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 89.6183 cm^3
• Polarizability: 34.84098 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6127346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8133439
• LogD (pH = 7.4): -1.839708
• Log P: -1.81106

供应商提供(Chembridge)

• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 0.28
• LOG S: -2.59