(2S,4S)-4-amino-1-(2-chloro-5-acetamidobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 817864
• Molecular Formular: C18H25ClN4O3
• Molecular Mass: 380.8691
• Monoisotopic Mass: 380.16151836
• SMILES: N1(C(=O)c2c(ccc(c2)NC(=O)C)Cl)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(ccc1Cl)NC(=O)C)N)CC
• InChI: InChI=1S/C18H25ClN4O3/c1-4-22(5-2)18(26)16-8-12(20)10-23(16)17(25)14-9-13(21-11(3)24)6-7-15(14)19/h6-7,9,12,16H,4-5,8,10,20H2,1-3H3,(H,21,24)/t12-,16-/m0/s1
• InChIKey: JQJPEZNBQQOBSX-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2-chloro-5-acetamidobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2-chloro-5-acetamidobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-[5-(acetylamino)-2-chlorobenzoyl]-4-amino-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.008562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6314635
• LogD (pH = 7.4): -1.4293973
• Log P: 0.30817637
• Molar Refractivity: 102.0567 cm^3
• Polarizability: 38.560173 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -3.55
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5