2-acetyl-8-(oxan-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 848319
• Molecular Formular: C16H26N2O4
• Molecular Mass: 310.38864
• Monoisotopic Mass: 310.18925732
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C1CCOCC1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C16H26N2O4/c1-12(19)18-11-16(10-14(18)15(20)21)4-6-17(7-5-16)13-2-8-22-9-3-13/h13-14H,2-11H2,1H3,(H,20,21)
• InChIKey: ZFZGVYHKGZOBBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-(oxan-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-(oxan-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-(tetrahydro-2H-pyran-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6830285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2761207
• LogD (pH = 7.4): -3.2718544
• Log P: -3.271281
• Molar Refractivity: 81.5003 cm^3
• Polarizability: 32.00418 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -2.69
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2