2-(8-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid

• ChemBase ID: 339176
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2)CC(=O)O
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)O2)CC(=O)O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H24N2O5/c21-15(9-14-8-12-1-2-13(14)7-12)19-5-3-18(4-6-19)11-20(10-16(22)23)17(24)25-18/h1-2,12-14H,3-11H2,(H,22,23)/t12-,13+,14+/m1/s1
• InChIKey: VEYLPQIAFAAACZ-RDBSUJKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid
• IUPAC Traditional name: (8-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid
• Synonyms: {8-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5314057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.835359
• LogD (pH = 7.4): -3.2395923
• Log P: 0.12620816
• Molar Refractivity: 89.1983 cm^3
• Polarizability: 34.453346 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -3.31
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4