(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 551943
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1cncnc1)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cncnc1
• InChI: InChI=1S/C18H21N3O4/c1-24-16-5-3-4-13(17(16)25-2)14-9-21(10-15(14)18(22)23)8-12-6-19-11-20-7-12/h3-7,11,14-15H,8-10H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: CBLDKZHYOSYJDF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7914522
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7706101
• LogD (pH = 7.4): -1.8053445
• Log P: -1.7711604
• Molar Refractivity: 92.3849 cm^3
• Polarizability: 35.54992 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.25
• LOG S: -3.99
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 6