2-[3-(propan-2-yloxy)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 774505
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)c2cc(OC(C)C)ccc2)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)N1CC2(CC1C(=O)O)CCNCC2)C
• InChI: InChI=1S/C19H26N2O4/c1-13(2)25-15-5-3-4-14(10-15)17(22)21-12-19(6-8-20-9-7-19)11-16(21)18(23)24/h3-5,10,13,16,20H,6-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: CLCYGOJTKDEZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yloxy)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-(3-isopropoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(3-isopropoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.225328
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8876742
• LogD (pH = 7.4): -0.8867135
• Log P: -0.88618624
• Molar Refractivity: 94.0312 cm^3
• Polarizability: 36.53642 Å^3
• Polar Surface Area: 78.87 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: 1.35
• LOG S: -2.88
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4