8-(3-chloro-4-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 736043
• Molecular Formular: C17H21ClN2O4
• Molecular Mass: 352.81264
• Monoisotopic Mass: 352.11898484
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C17H21ClN2O4/c1-24-14-3-2-11(8-12(14)18)15(21)20-6-4-17(5-7-20)9-13(16(22)23)19-10-17/h2-3,8,13,19H,4-7,9-10H2,1H3,(H,22,23)
• InChIKey: OAXPSMABEYTYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-chloro-4-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(3-chloro-4-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(3-chloro-4-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.05519
• Log P: -1.0551167
• Molar Refractivity: 89.6686 cm^3
• Polarizability: 34.8046 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.4177923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0551348

供应商提供(Chembridge)

• Log P: 1.17
• LOG S: -4.84
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2