2-{4-[(2-methoxyphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid

• ChemBase ID: 678349
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2c(OC)cccc2)C)CC1)CC(=O)O
• Canonical SMILES: COc1ccccc1CN1CCN(C2(C1)CCC(=O)N(CC2)CC(=O)O)C
• InChI: InChI=1S/C20H29N3O4/c1-21-11-12-22(13-16-5-3-4-6-17(16)27-2)15-20(21)8-7-18(24)23(10-9-20)14-19(25)26/h3-6H,7-15H2,1-2H3,(H,25,26)
• InChIKey: SUKOLOFTCUQKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-methoxyphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• IUPAC Traditional name: {4-[(2-methoxyphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• Synonyms: [4-(2-methoxybenzyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7922866
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1384814
• LogD (pH = 7.4): -2.144637
• Log P: -2.1338747
• Molar Refractivity: 102.8094 cm^3
• Polarizability: 40.11336 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.83
• LOG S: -2.65
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5