methyl (2S,4S,5R)-4-(cyclobutylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 357664
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC1CCC1)(C(=O)OC)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC1CCC1)C(=O)OC
• InChI: InChI=1S/C21H30N2O4/c1-5-21(20(25)27-4)13-17(19(24)22-15-7-6-8-15)18(23(21)2)14-9-11-16(26-3)12-10-14/h9-12,15,17-18H,5-8,13H2,1-4H3,(H,22,24)/t17-,18-,21-/m0/s1
• InChIKey: IFLCBIAWJIVDSO-WFXMLNOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-4-(cyclobutylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-4-(cyclobutylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-4-[(cyclobutylamino)carbonyl]-2-ethyl-5-(4-methoxyphenyl)-1-methyl-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.502273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9440556
• LogD (pH = 7.4): 2.475837
• Log P: 2.7191765
• Molar Refractivity: 102.7284 cm^3
• Polarizability: 40.6724 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -3.2
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4