8-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 628837
• Molecular Formular: C18H23ClN2O5
• Molecular Mass: 382.83862
• Monoisotopic Mass: 382.12954953
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc(c(c(c1)OC)OC)Cl)CC2
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C18H23ClN2O5/c1-25-14-8-11(7-13(19)16(14)26-2)10-21-5-3-18(4-6-21)12(17(23)24)9-15(22)20-18/h7-8,12H,3-6,9-10H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: OKOSQDZJXXHWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(3-chloro-4,5-dimethoxybenzyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5939274
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.937166
• LogD (pH = 7.4): -2.1572266
• Log P: -1.9431224
• Molar Refractivity: 96.0283 cm^3
• Polarizability: 37.561085 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.78
• LOG S: -2.66
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5