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

• ChemBase ID: 336577
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)COCc1ccccc1)CC2)C(=O)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)COCc1ccccc1
• InChI: InChI=1S/C20H26N2O5/c1-15(23)22-14-20(11-17(22)19(25)26)7-9-21(10-8-20)18(24)13-27-12-16-5-3-2-4-6-16/h2-6,17H,7-14H2,1H3,(H,25,26)
• InChIKey: CWRJUZQKOXSNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.82
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.04

JChem

• Molar Refractivity: 98.362 cm^3
• Polarizability: 38.32381 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7588172
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4658589
• LogD (pH = 7.4): -3.0046897
• Log P: 0.27612415