(3R)-4-[(2-methoxy-3,5-dimethylphenyl)methyl]morpholine-3-carboxylic acid

• ChemBase ID: 363827
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: N1([C@@H](C(=O)O)COCC1)Cc1c(c(cc(c1)C)C)OC
• Canonical SMILES: COc1c(cc(cc1C)C)CN1CCOC[C@@H]1C(=O)O
• InChI: InChI=1S/C15H21NO4/c1-10-6-11(2)14(19-3)12(7-10)8-16-4-5-20-9-13(16)15(17)18/h6-7,13H,4-5,8-9H2,1-3H3,(H,17,18)/t13-/m1/s1
• InChIKey: JGEGJBNPVDCSFZ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4-[(2-methoxy-3,5-dimethylphenyl)methyl]morpholine-3-carboxylic acid
• IUPAC Traditional name: (3R)-4-[(2-methoxy-3,5-dimethylphenyl)methyl]morpholine-3-carboxylic acid
• Synonyms: (3R)-4-(2-methoxy-3,5-dimethylbenzyl)morpholine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0971088
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.53958994
• LogD (pH = 7.4): -0.80439717
• Log P: 0.7063517
• Molar Refractivity: 76.0507 cm^3
• Polarizability: 29.439623 Å^3
• Polar Surface Area: 59.0 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: 1.82
• LOG S: -4.86
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4