(2R,4S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 332109
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: N1(C(=O)c2c3OCCc3ccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C15H17NO5/c17-10-4-6-16(12(8-10)15(19)20)14(18)11-3-1-2-9-5-7-21-13(9)11/h1-3,10,12,17H,4-8H2,(H,19,20)/t10-,12+/m0/s1
• InChIKey: GEUAMNOZQMXGPS-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4622915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8664503
• LogD (pH = 7.4): -3.224856
• Log P: 0.16145468
• Molar Refractivity: 74.2568 cm^3
• Polarizability: 28.267218 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.01
• LOG S: -1.32
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2