8-{[3-(cyclopentyloxy)phenyl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 656601
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccc(c1)OC1CCCC1)C
• InChI: InChI=1S/C22H30N2O4/c1-23-20(25)14-19(21(26)27)22(23)9-11-24(12-10-22)15-16-5-4-8-18(13-16)28-17-6-2-3-7-17/h4-5,8,13,17,19H,2-3,6-7,9-12,14-15H2,1H3,(H,26,27)
• InChIKey: LJLFPQVWNORXCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(cyclopentyloxy)phenyl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-{[3-(cyclopentyloxy)phenyl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[3-(cyclopentyloxy)benzyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.830965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.83629924
• LogD (pH = 7.4): -0.8627857
• Log P: -0.8320717
• Molar Refractivity: 106.0702 cm^3
• Polarizability: 41.536575 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -4.35
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5