(3S,4R)-4-(3-methoxyphenyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 548912
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)CC1CCOCC1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)CC1CCOCC1
• InChI: InChI=1S/C18H25NO4/c1-22-15-4-2-3-14(9-15)16-11-19(12-17(16)18(20)21)10-13-5-7-23-8-6-13/h2-4,9,13,16-17H,5-8,10-12H2,1H3,(H,20,21)/t16-,17+/m0/s1
• InChIKey: JMWBCSSLYHLMPC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-methoxyphenyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-methoxyphenyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4577274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.99645936
• LogD (pH = 7.4): -0.99372756
• Log P: -0.99349624
• Molar Refractivity: 87.9383 cm^3
• Polarizability: 34.380924 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -5.23
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5