methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopentylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate

• ChemBase ID: 368356
• Molecular Formular: C20H27ClN2O3
• Molecular Mass: 378.89298
• Monoisotopic Mass: 378.17102041
• SMILES: N1([C@H]([C@@H](C(=O)NC2CCCC2)C[C@]1(C(=O)OC)C)c1c(Cl)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H27ClN2O3/c1-20(19(25)26-3)12-15(18(24)22-13-8-4-5-9-13)17(23(20)2)14-10-6-7-11-16(14)21/h6-7,10-11,13,15,17H,4-5,8-9,12H2,1-3H3,(H,22,24)/t15-,17-,20-/m0/s1
• InChIKey: NDBBCOHHBYAJGF-KNBMTAEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopentylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopentylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-5-(2-chlorophenyl)-4-[(cyclopentylamino)carbonyl]-1,2-dimethyl-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4193857
• LogD (pH = 7.4): 3.3580394
• Log P: 3.4029386
• Molar Refractivity: 101.147 cm^3
• Polarizability: 40.03187 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -3.81
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4