methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 673956
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCC(C)C)(C(=O)OC)CC)C
• Canonical SMILES: COC(=O)[C@]1(CC)C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCC(C)C
• InChI: InChI=1S/C21H32N2O4/c1-7-21(20(25)27-6)12-17(19(24)22-13-14(2)3)18(23(21)4)15-8-10-16(26-5)11-9-15/h8-11,14,17-18H,7,12-13H2,1-6H3,(H,22,24)/t17-,18-,21-/m0/s1
• InChIKey: DDYTTZPZHMSKAU-WFXMLNOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-2-ethyl-4-[(isobutylamino)carbonyl]-5-(4-methoxyphenyl)-1-methyl-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.698602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2137358
• LogD (pH = 7.4): 2.7800727
• Log P: 3.0533464
• Molar Refractivity: 104.6604 cm^3
• Polarizability: 41.397514 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.66
• LOG S: -2.95
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4