(2S,4R)-4-amino-N-ethyl-1-[2-(methylamino)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 565157
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: N1(C(=O)c2c(NC)cccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1NC)N
• InChI: InChI=1S/C15H22N4O2/c1-3-18-14(20)13-8-10(16)9-19(13)15(21)11-6-4-5-7-12(11)17-2/h4-7,10,13,17H,3,8-9,16H2,1-2H3,(H,18,20)/t10-,13+/m1/s1
• InChIKey: RWPHFQLQSQKKPG-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[2-(methylamino)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[2-(methylamino)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-[2-(methylamino)benzoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467453
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9316518
• LogD (pH = 7.4): -1.7288716
• Log P: 0.008715428
• Molar Refractivity: 82.9374 cm^3
• Polarizability: 31.049261 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.72
• LOG S: -2.01
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4