(2S)-N1-[2-chloro-5-(propylcarbamoyl)phenyl]-N2-ethylpyrrolidine-1,2-dicarboxamide

• ChemBase ID: 479790
• Molecular Formular: C18H25ClN4O3
• Molecular Mass: 380.8691
• Monoisotopic Mass: 380.16151836
• SMILES: C(=O)(N1[C@H](C(=O)NCC)CCC1)Nc1cc(C(=O)NCCC)ccc1Cl
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)N1CCC[C@H]1C(=O)NCC)Cl
• InChI: InChI=1S/C18H25ClN4O3/c1-3-9-21-16(24)12-7-8-13(19)14(11-12)22-18(26)23-10-5-6-15(23)17(25)20-4-2/h7-8,11,15H,3-6,9-10H2,1-2H3,(H,20,25)(H,21,24)(H,22,26)/t15-/m0/s1
• InChIKey: GDULKTNSRLFCQR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N1-[2-chloro-5-(propylcarbamoyl)phenyl]-N2-ethylpyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N1-[2-chloro-5-(propylcarbamoyl)phenyl]-N2-ethylpyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~1~-{2-chloro-5-[(propylamino)carbonyl]phenyl}-N~2~-ethylpyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.851759
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7517322
• LogD (pH = 7.4): 1.751718
• Log P: 1.7517326
• Molar Refractivity: 102.282 cm^3
• Polarizability: 38.18677 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.91
• LOG S: -2.75
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6