2-(4-methoxy-3-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 572627
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C18H24N2O4/c1-12-9-13(3-4-15(12)24-2)16(21)20-11-18(5-7-19-8-6-18)10-14(20)17(22)23/h3-4,9,14,19H,5-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: ZHMLGHHJQKKVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -2.38
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.148145
• LogD (pH = 7.4): -1.1466762
• Log P: -1.1461587
• Molar Refractivity: 89.905 cm^3
• Polarizability: 34.626774 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3292973
• H Acceptors: 5