4-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)benzoic acid

• ChemBase ID: 430546
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C12(N(CCN(C1)Cc1ccc(C(=O)O)cc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-3-23-11-10-20(9-8-18(23)24)15-22(13-12-21(20)2)14-16-4-6-17(7-5-16)19(25)26/h4-7H,3,8-15H2,1-2H3,(H,25,26)
• InChIKey: KFYJEWMNWKIFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)benzoic acid
• Synonyms: 4-[(9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.44505
• Log P: -1.4399803
• Molar Refractivity: 102.2664 cm^3
• Polarizability: 39.39405 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.0086398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4485842

供应商提供(Chembridge)

• Log P: 1.49
• LOG S: -3.09
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1