(3S,4R)-1-(2,5-dimethylbenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 727481
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C21H23NO4/c1-13-7-8-14(2)17(9-13)20(23)22-11-18(19(12-22)21(24)25)15-5-4-6-16(10-15)26-3/h4-10,18-19H,11-12H2,1-3H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: KBWJRPJDQSELSP-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2165737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1206195
• LogD (pH = 7.4): 0.40152216
• Log P: 3.423636
• Molar Refractivity: 99.6689 cm^3
• Polarizability: 37.794403 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.13
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4