methyl (2S,4R)-4-[2-(dimethyl-1,3-thiazol-5-yl)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 730986
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: c1(sc(nc1C)C)CC(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C14H21N3O3S/c1-8-12(21-9(2)15-8)6-13(18)16-10-5-11(14(19)20-4)17(3)7-10/h10-11H,5-7H2,1-4H3,(H,16,18)/t10-,11+/m1/s1
• InChIKey: ANRARICITSRDLO-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-[2-(dimethyl-1,3-thiazol-5-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-[2-(dimethyl-1,3-thiazol-5-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-{[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.161155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6869803
• LogD (pH = 7.4): -0.13816999
• Log P: -0.123925306
• Molar Refractivity: 79.2939 cm^3
• Polarizability: 31.043167 Å^3
• Polar Surface Area: 71.53 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: 0.51
• LOG S: -1.91
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5