(3S,4S)-4-propyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 352371
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1nccs1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1nccs1
• InChI: InChI=1S/C12H18N2O2S/c1-2-3-9-6-14(7-10(9)12(15)16)8-11-13-4-5-17-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,15,16)/t9-,10-/m1/s1
• InChIKey: IVVLLSPVJFTWFU-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-(1,3-thiazol-2-ylmethyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.566996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.034331
• LogD (pH = 7.4): -1.0682974
• Log P: -1.0325733
• Molar Refractivity: 66.4366 cm^3
• Polarizability: 26.02165 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -5.41
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5