2-[2-methoxy-5-({3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetic acid

• ChemBase ID: 675757
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: N1C(=O)CCC2(C1)CCN(Cc1cc(OCC(=O)O)c(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCC2(CC1)CCC(=O)NC2
• InChI: InChI=1S/C19H26N2O5/c1-25-15-3-2-14(10-16(15)26-12-18(23)24)11-21-8-6-19(7-9-21)5-4-17(22)20-13-19/h2-3,10H,4-9,11-13H2,1H3,(H,20,22)(H,23,24)
• InChIKey: WHJXLMQOASBAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methoxy-5-({3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 2-methoxy-5-({3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)phenoxyacetic acid
• Synonyms: {2-methoxy-5-[(3-oxo-2,9-diazaspiro[5.5]undec-9-yl)methyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2147634
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9936644
• LogD (pH = 7.4): -2.0205538
• Log P: -1.9932185
• Molar Refractivity: 95.8771 cm^3
• Polarizability: 37.44984 Å^3
• Polar Surface Area: 88.1 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: -0.16
• LOG S: -3.02
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6