(3S,4S)-4-cyclopropyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 728843
• Molecular Formular: C13H17N3O3S
• Molecular Mass: 295.35738
• Monoisotopic Mass: 295.09906242
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H17N3O3S/c1-14-13-15-10(6-20-13)11(17)16-4-8(7-2-3-7)9(5-16)12(18)19/h6-9H,2-5H2,1H3,(H,14,15)(H,18,19)/t8-,9+/m0/s1
• InChIKey: GRWNUKXPQMQJPD-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1171265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.50783134
• LogD (pH = 7.4): -2.1982975
• Log P: 0.8901936
• Molar Refractivity: 74.8792 cm^3
• Polarizability: 27.864525 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.75
• LOG S: -2.02
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4