(2S,4S)-4-amino-N-ethyl-1-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}pyrrolidine-2-carboxamide

• ChemBase ID: 336252
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C(=O)C(Nc2ccc(cc2)OC)(C)C)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C(Nc1ccc(cc1)OC)(C)C)N
• InChI: InChI=1S/C18H28N4O3/c1-5-20-16(23)15-10-12(19)11-22(15)17(24)18(2,3)21-13-6-8-14(25-4)9-7-13/h6-9,12,15,21H,5,10-11,19H2,1-4H3,(H,20,23)/t12-,15-/m0/s1
• InChIKey: HQRCYEVPOBUVCL-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.547395
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9199493
• LogD (pH = 7.4): -1.714955
• Log P: 0.022974692
• Molar Refractivity: 97.4362 cm^3
• Polarizability: 37.468906 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.14
• LOG S: -3.17
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6