3-(2-amino-4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase ID: 823436
• Molecular Formular: C17H26N4O4
• Molecular Mass: 350.41274
• Monoisotopic Mass: 350.19540533
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCC2(CC1)OCCCC2O)N
• InChI: InChI=1S/C17H26N4O4/c1-11-12(4-5-14(23)24)15(20-16(18)19-11)21-8-6-17(7-9-21)13(22)3-2-10-25-17/h13,22H,2-10H2,1H3,(H,23,24)(H2,18,19,20)
• InChIKey: UYAUHZGRTLWJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-6-methylpyrimidin-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2-amino-4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-6-methylpyrimidin-5-yl)propanoic acid
• Synonyms: 3-[2-amino-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-6-methylpyrimidin-5-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.908557
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.6794312
• LogD (pH = 7.4): -1.8018396
• Log P: -1.6879793
• Molar Refractivity: 94.4795 cm^3
• Polarizability: 35.131214 Å^3
• Polar Surface Area: 121.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.26
• LOG S: -1.58
• Polar Surface Area: 121.8 Å^2
• Rotatable Bonds: 4