2-[4-chloro-2-({2-oxo-1,3-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)phenoxy]acetic acid

• ChemBase ID: 533805
• Molecular Formular: C16H18ClNO6
• Molecular Mass: 355.77022
• Monoisotopic Mass: 355.08226498
• SMILES: C1(=O)OC2(CCN(Cc3c(OCC(=O)O)ccc(c3)Cl)CC2)CO1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC2(CC1)COC(=O)O2)Cl
• InChI: InChI=1S/C16H18ClNO6/c17-12-1-2-13(22-9-14(19)20)11(7-12)8-18-5-3-16(4-6-18)10-23-15(21)24-16/h1-2,7H,3-6,8-10H2,(H,19,20)
• InChIKey: FDEZLEOXMZBTRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-2-({2-oxo-1,3-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-chloro-2-({2-oxo-1,3-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)phenoxyacetic acid
• Synonyms: {4-chloro-2-[(2-oxo-1,3-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.364377
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7524891
• LogD (pH = 7.4): -0.92605174
• Log P: -0.75604117
• Molar Refractivity: 84.3733 cm^3
• Polarizability: 33.479004 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.29
• LOG S: -4.97
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5