2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-indene-2-carboxylic acid

• ChemBase ID: 346465
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C16H21NO3/c1-11-9-17(10-12(2)20-11)16(15(18)19)7-13-5-3-4-6-14(13)8-16/h3-6,11-12H,7-10H2,1-2H3,(H,18,19)/t11-,12+
• InChIKey: ZJKGRKSUCAJYJC-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-indene-2-carboxylic acid
• IUPAC Traditional name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-dihydroindene-2-carboxylic acid
• Synonyms: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-indanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6602663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10509984
• LogD (pH = 7.4): -0.10936296
• Log P: -0.10517482
• Molar Refractivity: 76.372 cm^3
• Polarizability: 30.0125 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -5.81
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2