8-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 416038
• Molecular Formular: C18H23ClN2O5
• Molecular Mass: 382.83862
• Monoisotopic Mass: 382.12954953
• SMILES: c1(CN2CCC3(CC(NC3)C(=O)O)CC2)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC2(CC1)CNC(C2)C(=O)O)Cl
• InChI: InChI=1S/C18H23ClN2O5/c19-13-1-2-15(26-10-16(22)23)12(7-13)9-21-5-3-18(4-6-21)8-14(17(24)25)20-11-18/h1-2,7,14,20H,3-6,8-11H2,(H,22,23)(H,24,25)
• InChIKey: AECRAVDQDIJZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[2-(carboxymethoxy)-5-chlorobenzyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6514848
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.660559
• LogD (pH = 7.4): -3.770988
• Log P: -3.6624558
• Molar Refractivity: 95.4241 cm^3
• Polarizability: 37.675537 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.03
• LOG S: -4.94
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 6