methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[2-(methylsulfanyl)ethyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase ID: 499009
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCCSC)c1c(C)cccc1)C
• Canonical SMILES: CSCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)OC
• InChI: InChI=1S/C19H28N2O3S/c1-13-8-6-7-9-14(13)16-15(17(22)20-10-11-25-5)12-19(2,21(16)3)18(23)24-4/h6-9,15-16H,10-12H2,1-5H3,(H,20,22)/t15-,16-,19-/m0/s1
• InChIKey: RRVNRPNXWMXJEW-BXWFABGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[2-(methylsulfanyl)ethyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[2-(methylsulfanyl)ethyl]carbamoyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-({[2-(methylthio)ethyl]amino}carbonyl)-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• LOG S: -3.54
• H Acceptors: 4
• H Donor: 1
• Log P: 3.26

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Molar Refractivity: 102.0961 cm^3
• Polarizability: 40.02059 Å^3
• Polar Surface Area: 58.64 Å^2
• Acid pKa: 15.795969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60906315
• LogD (pH = 7.4): 2.3018765
• Log P: 2.7499826