(3S,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 504769
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccncc2)C(=O)O)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)N
• InChI: InChI=1S/C16H18N4O3S/c1-2-12-13(24-16(17)19-12)14(21)20-7-10(11(8-20)15(22)23)9-3-5-18-6-4-9/h3-6,10-11H,2,7-8H2,1H3,(H2,17,19)(H,22,23)/t10-,11+/m0/s1
• InChIKey: IZDJHLDTKRHXBQ-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2204647
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.48392415
• LogD (pH = 7.4): -2.1167915
• Log P: -0.2075773
• Molar Refractivity: 89.351 cm^3
• Polarizability: 33.48494 Å^3
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.41
• LOG S: -1.39
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 4