(2S,4S)-4-amino-1-[3-(2-chlorophenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 752726
• Molecular Formular: C16H22ClN3O2
• Molecular Mass: 323.81778
• Monoisotopic Mass: 323.14005464
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C(=O)CCc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCc1ccccc1Cl)N
• InChI: InChI=1S/C16H22ClN3O2/c1-2-19-16(22)14-9-12(18)10-20(14)15(21)8-7-11-5-3-4-6-13(11)17/h3-6,12,14H,2,7-10,18H2,1H3,(H,19,22)/t12-,14-/m0/s1
• InChIKey: YYRFQQGAIQLVRQ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[3-(2-chlorophenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[3-(2-chlorophenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[3-(2-chlorophenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.766759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0249963
• LogD (pH = 7.4): -0.8232066
• Log P: 0.914716
• Molar Refractivity: 86.2008 cm^3
• Polarizability: 33.840874 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.26
• LOG S: -2.64
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5