4-{[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzoic acid

• ChemBase ID: 863357
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C(=O)O)cc1)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2ccc(cc2)C(=O)O)CCC1=O
• InChI: InChI=1S/C21H30N2O4/c1-27-14-2-11-23-16-21(8-7-19(23)24)9-12-22(13-10-21)15-17-3-5-18(6-4-17)20(25)26/h3-6H,2,7-16H2,1H3,(H,25,26)
• InChIKey: BYIIYTIIAWWUIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzoic acid
• Synonyms: 4-{[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6678631
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2641937
• LogD (pH = 7.4): -1.2665405
• Log P: -1.2608116
• Molar Refractivity: 104.9279 cm^3
• Polarizability: 40.40889 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -3.51
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7