2-[2-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetic acid

• ChemBase ID: 835933
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: C12(CCN(Cc3c(OCC(=O)O)cccc3)CC1)OCCCC2O
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H25NO5/c20-16-6-3-11-24-18(16)7-9-19(10-8-18)12-14-4-1-2-5-15(14)23-13-17(21)22/h1-2,4-5,16,20H,3,6-13H2,(H,21,22)
• InChIKey: YGHQEQYJBYLGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 2-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)phenoxyacetic acid
• Synonyms: {2-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6063645
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.834678
• LogD (pH = 7.4): -1.8834459
• Log P: -1.8331475
• Molar Refractivity: 89.0171 cm^3
• Polarizability: 35.021893 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.55
• LOG S: -5.89
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 5