2-[2-methoxy-5-({8-methyl-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenoxy]acetic acid

• ChemBase ID: 507756
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N1(CC2(CN(CCC2)C)CCC1)Cc1cc(OCC(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCCC2(C1)CCCN(C2)C
• InChI: InChI=1S/C20H30N2O4/c1-21-9-3-7-20(14-21)8-4-10-22(15-20)12-16-5-6-17(25-2)18(11-16)26-13-19(23)24/h5-6,11H,3-4,7-10,12-15H2,1-2H3,(H,23,24)
• InChIKey: CFGOLARWSQXKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methoxy-5-({8-methyl-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 2-methoxy-5-({8-methyl-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenoxyacetic acid
• Synonyms: {2-methoxy-5-[(8-methyl-2,8-diazaspiro[5.5]undec-2-yl)methyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.124115
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2666304
• LogD (pH = 7.4): -0.83830243
• Log P: -0.71951807
• Molar Refractivity: 100.9943 cm^3
• Polarizability: 39.569984 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -5.63
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6