(3S,4S)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 520496
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: c1(ncc(s1)CN1C[C@@H](C(=O)O)[C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C14H23N3O2S/c1-4-5-10-7-17(9-12(10)13(18)19)8-11-6-15-14(20-11)16(2)3/h6,10,12H,4-5,7-9H2,1-3H3,(H,18,19)/t10-,12-/m1/s1
• InChIKey: JCKQLBBPHGRGPJ-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5445864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19631892
• LogD (pH = 7.4): -0.19746268
• Log P: -0.19373812
• Molar Refractivity: 80.7956 cm^3
• Polarizability: 30.835075 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -4.53
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6