(2S,4S)-4-amino-N-ethyl-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 639413
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@@H](C2)N)c[nH]c2c1cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C16H20N4O2/c1-2-18-15(21)14-7-10(17)9-20(14)16(22)12-8-19-13-6-4-3-5-11(12)13/h3-6,8,10,14,19H,2,7,9,17H2,1H3,(H,18,21)/t10-,14-/m0/s1
• InChIKey: RJZFUZUPPUICQL-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-(1H-indol-3-ylcarbonyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.29
• LOG S: -1.6
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 3

JChem

• Molar Refractivity: 83.8301 cm^3
• Polarizability: 33.265106 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.338721
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9549415
• LogD (pH = 7.4): -1.752879
• Log P: -0.015300706