2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 384079
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C19H28N2O4/c1-24-12-15-9-14(3-4-17(15)25-2)11-21-13-19(5-7-20-8-6-19)10-16(21)18(22)23/h3-4,9,16,20H,5-8,10-13H2,1-2H3,(H,22,23)
• InChIKey: MADIFBGREKJQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-[4-methoxy-3-(methoxymethyl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3008754
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.5592027
• LogD (pH = 7.4): -3.400911
• Log P: -1.4257278
• Molar Refractivity: 96.1018 cm^3
• Polarizability: 37.74025 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.97
• LOG S: -4.64
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6