(2S,4S)-4-amino-1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 647152
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: N1(C(=O)Cn2cnc3c2cccc3)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1cnc2c1cccc2)N
• InChI: InChI=1S/C16H21N5O2/c1-2-18-16(23)14-7-11(17)8-21(14)15(22)9-20-10-19-12-5-3-4-6-13(12)20/h3-6,10-11,14H,2,7-9,17H2,1H3,(H,18,23)/t11-,14-/m0/s1
• InChIKey: UREMPQAUKCTEQR-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[2-(1,3-benzodiazol-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-(1H-benzimidazol-1-ylacetyl)-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9988177
• LogD (pH = 7.4): -2.5270355
• Log P: -0.78372806
• Molar Refractivity: 85.3792 cm^3
• Polarizability: 34.4302 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -2.79
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4