2-{3-oxo-9-[(2S)-oxolane-2-carbonyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase ID: 776168
• Molecular Formular: C16H24N2O5
• Molecular Mass: 324.37216
• Monoisotopic Mass: 324.16852188
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H]1OCCC1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)[C@@H]2CCCO2)CCC1=O
• InChI: InChI=1S/C16H24N2O5/c19-13-3-4-16(11-18(13)10-14(20)21)5-7-17(8-6-16)15(22)12-2-1-9-23-12/h12H,1-11H2,(H,20,21)/t12-/m0/s1
• InChIKey: ZBEKDLPEJBLHPB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-9-[(2S)-oxolane-2-carbonyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC Traditional name: {3-oxo-9-[(2S)-oxolane-2-carbonyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• Synonyms: {3-oxo-9-[(2S)-tetrahydro-2-furanylcarbonyl]-2,9-diazaspiro[5.5]undec-2-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8032136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4758735
• LogD (pH = 7.4): -4.037683
• Log P: -0.7767773
• Molar Refractivity: 81.2457 cm^3
• Polarizability: 31.761124 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.76
• LOG S: -2.23
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3