8-(3-hydroxybenzoyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 411277
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(O)ccc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H26N2O4/c1-2-8-21-13-19(12-16(21)18(24)25)6-9-20(10-7-19)17(23)14-4-3-5-15(22)11-14/h3-5,11,16,22H,2,6-10,12-13H2,1H3,(H,24,25)
• InChIKey: JHGFILNFJOXZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4122418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.80221593
• LogD (pH = 7.4): -0.81836474
• Log P: -0.802136
• Molar Refractivity: 94.9488 cm^3
• Polarizability: 36.46682 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -4.08
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4