methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-{[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase ID: 424929
• Molecular Formular: C19H22ClN3O3S
• Molecular Mass: 407.91428
• Monoisotopic Mass: 407.10704026
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1nc(sc1)C)c1cc(Cl)ccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1)Cl)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C19H22ClN3O3S/c1-11-22-14(10-27-11)9-21-18(24)15-8-16(19(25)26-3)23(2)17(15)12-5-4-6-13(20)7-12/h4-7,10,15-17H,8-9H2,1-3H3,(H,21,24)/t15-,16-,17-/m0/s1
• InChIKey: GIMCTEKCTSGDBH-ULQDDVLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-{[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-{[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-5-(3-chlorophenyl)-1-methyl-4-({[(2-methyl-1,3-thiazol-4-yl)methyl]amino}carbonyl)-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.248617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4327118
• LogD (pH = 7.4): 2.1773005
• Log P: 2.2032733
• Molar Refractivity: 103.76 cm^3
• Polarizability: 40.727516 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -3.58
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5