(2S,4R)-4-amino-1-{2-[(2,3-dimethylphenyl)carbamoyl]acetyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 476505
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)CC(=O)Nc2c(c(ccc2)C)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CC(=O)Nc1cccc(c1C)C)N
• InChI: InChI=1S/C18H26N4O3/c1-4-20-18(25)15-8-13(19)10-22(15)17(24)9-16(23)21-14-7-5-6-11(2)12(14)3/h5-7,13,15H,4,8-10,19H2,1-3H3,(H,20,25)(H,21,23)/t13-,15+/m1/s1
• InChIKey: XZEHQLGEAWIDJZ-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{2-[(2,3-dimethylphenyl)carbamoyl]acetyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{2-[(2,3-dimethylphenyl)carbamoyl]acetyl}-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-{3-[(2,3-dimethylphenyl)amino]-3-oxopropanoyl}-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098698
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5545752
• LogD (pH = 7.4): -1.3527812
• Log P: 0.38513598
• Molar Refractivity: 96.7769 cm^3
• Polarizability: 36.70398 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.54
• LOG S: -2.19
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5