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

• ChemBase ID: 763077
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C20H24N2O5/c23-15-3-1-2-14(10-15)17(24)21-8-6-20(7-9-21)11-16(19(26)27)22(12-20)18(25)13-4-5-13/h1-3,10,13,16,23H,4-9,11-12H2,(H,26,27)
• InChIKey: PQYWJZHFCBAVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6161873
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.82380754
• LogD (pH = 7.4): -2.2973144
• Log P: 1.056178
• Molar Refractivity: 97.3466 cm^3
• Polarizability: 37.318733 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.28
• LOG S: -2.41
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3