(3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 332075
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1sc(nc1CC)C)c1ncccc1)C(=O)O
• Canonical SMILES: CCc1nc(sc1CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C
• InChI: InChI=1S/C17H21N3O2S/c1-3-14-16(23-11(2)19-14)10-20-8-12(13(9-20)17(21)22)15-6-4-5-7-18-15/h4-7,12-13H,3,8-10H2,1-2H3,(H,21,22)/t12-,13-/m1/s1
• InChIKey: FUKTYSZWQCBURH-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7325828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8014628
• LogD (pH = 7.4): -0.7987848
• Log P: -0.79671514
• Molar Refractivity: 88.814 cm^3
• Polarizability: 34.533432 Å^3
• Polar Surface Area: 66.32 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: 1.44
• LOG S: -3.62
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5