(2S,4S)-4-amino-1-(1H-1,3-benzodiazole-5-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 522642
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(c1)nc[nH]2)N
• InChI: InChI=1S/C15H19N5O2/c1-2-17-14(21)13-6-10(16)7-20(13)15(22)9-3-4-11-12(5-9)19-8-18-11/h3-5,8,10,13H,2,6-7,16H2,1H3,(H,17,21)(H,18,19)/t10-,13-/m0/s1
• InChIKey: KKWCCQGGYUNFJS-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(1H-1,3-benzodiazole-5-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(1H-1,3-benzodiazole-5-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-(1H-benzimidazol-5-ylcarbonyl)-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.742908
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8605618
• LogD (pH = 7.4): -2.5667462
• Log P: -0.8278045
• Molar Refractivity: 81.6541 cm^3
• Polarizability: 32.377277 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -2.05
• LOG S: -0.96
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3