8-[(4-carboxy-1,3-oxazol-2-yl)methyl]-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 697381
• Molecular Formular: C18H23N3O6
• Molecular Mass: 377.39172
• Monoisotopic Mass: 377.15868547
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1nc(co1)C(=O)O)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1occ(n1)C(=O)O)C1CC1
• InChI: InChI=1S/C18H23N3O6/c22-15(11-1-2-11)21-10-18(7-13(21)17(25)26)3-5-20(6-4-18)8-14-19-12(9-27-14)16(23)24/h9,11,13H,1-8,10H2,(H,23,24)(H,25,26)
• InChIKey: OQXAQFKSGFYGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-carboxy-1,3-oxazol-2-yl)methyl]-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[(4-carboxy-1,3-oxazol-2-yl)methyl]-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(4-carboxy-1,3-oxazol-2-yl)methyl]-2-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4385247
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.0108304
• LogD (pH = 7.4): -6.0084834
• Log P: -2.8948839
• Molar Refractivity: 91.9572 cm^3
• Polarizability: 35.68725 Å^3
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.65
• LOG S: -2.71
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 5