4-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)benzoic acid

• ChemBase ID: 476481
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C12(N(CCCN(C1)C)C)CCN(CC2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H29N3O2/c1-20-10-3-11-21(2)19(15-20)8-12-22(13-9-19)14-16-4-6-17(7-5-16)18(23)24/h4-7H,3,8-15H2,1-2H3,(H,23,24)
• InChIKey: GKYPDHMIFULPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)benzoic acid
• Synonyms: 4-[(7,11-dimethyl-3,7,11-triazaspiro[5.6]dodec-3-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9811072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.2203746
• LogD (pH = 7.4): -2.2951589
• Log P: -1.4433913
• Molar Refractivity: 98.1131 cm^3
• Polarizability: 37.87035 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -3.54