3-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoic acid

• ChemBase ID: 439680
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: N1(C(=O)CC2(C1)CCN(CCC(=O)O)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)CCN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN2O3/c19-15-3-1-14(2-4-15)12-21-13-18(11-16(21)22)6-9-20(10-7-18)8-5-17(23)24/h1-4H,5-13H2,(H,23,24)
• InChIKey: KCENBPVQGCABNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoic acid
• IUPAC Traditional name: 3-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoic acid
• Synonyms: 3-[2-(4-chlorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.4798446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0595481
• LogD (pH = 7.4): -1.0597589
• Log P: -1.0573096
• Molar Refractivity: 92.7506 cm^3
• Polarizability: 36.107872 Å^3
• Polar Surface Area: 60.85 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.76
• Polar Surface Area: 60.85 Å^2