methyl (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 404340
• Molecular Formular: C21H24ClN3O3
• Molecular Mass: 401.88656
• Monoisotopic Mass: 401.15061932
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCc1ccncc1)c1c(Cl)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1Cl)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H24ClN3O3/c1-21(20(27)28-3)12-16(19(26)24-13-14-8-10-23-11-9-14)18(25(21)2)15-6-4-5-7-17(15)22/h4-11,16,18H,12-13H2,1-3H3,(H,24,26)/t16-,18-,21-/m0/s1
• InChIKey: USEQJXMSZPYNQJ-MDKPJZGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4189798
• LogD (pH = 7.4): 2.5035982
• Log P: 2.5550375
• Molar Refractivity: 107.1895 cm^3
• Polarizability: 42.08602 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: 2.89
• LOG S: -3.24
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5