(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 597822
• Molecular Formular: C18H21N3O6
• Molecular Mass: 375.37584
• Monoisotopic Mass: 375.14303541
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C(=O)Cc2nonc2C)C1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1nonc1C
• InChI: InChI=1S/C18H21N3O6/c1-10-14(20-27-19-10)7-16(22)21-8-12(13(9-21)18(23)24)11-5-4-6-15(25-2)17(11)26-3/h4-6,12-13H,7-9H2,1-3H3,(H,23,24)/t12-,13+/m0/s1
• InChIKey: UWQSBFROAVTREK-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.163171
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0282481
• LogD (pH = 7.4): -2.7328215
• Log P: 0.32535312
• Molar Refractivity: 94.6912 cm^3
• Polarizability: 35.87617 Å^3
• Polar Surface Area: 114.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.65
• LOG S: -2.49
• Polar Surface Area: 114.99 Å^2
• Rotatable Bonds: 6