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

• ChemBase ID: 591295
• Molecular Formular: C17H26N4O4
• Molecular Mass: 350.41274
• Monoisotopic Mass: 350.19540533
• SMILES: c1(ncc(CN2CCC3(CC2)OCCCC3O)cn1)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1ncc(cn1)CN1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C17H26N4O4/c1-20(12-15(23)24)16-18-9-13(10-19-16)11-21-6-4-17(5-7-21)14(22)3-2-8-25-17/h9-10,14,22H,2-8,11-12H2,1H3,(H,23,24)
• InChIKey: SAWIGQZYZSKNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)pyrimidin-2-yl](methyl)amino}acetic acid
• IUPAC Traditional name: {[5-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)pyrimidin-2-yl](methyl)amino}acetic acid
• Synonyms: N-{5-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]-2-pyrimidinyl}-N-methylglycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0565438
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.8124094
• LogD (pH = 7.4): -2.9703746
• Log P: -2.8133795
• Molar Refractivity: 93.5928 cm^3
• Polarizability: 35.577053 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.91
• LOG S: -5.46
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 5