(2S,4R)-4-amino-N-ethyl-1-(1H-indole-6-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 653449
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)[nH]cc2)N
• InChI: InChI=1S/C16H20N4O2/c1-2-18-15(21)14-8-12(17)9-20(14)16(22)11-4-3-10-5-6-19-13(10)7-11/h3-7,12,14,19H,2,8-9,17H2,1H3,(H,18,21)/t12-,14+/m1/s1
• InChIKey: FXELWUOCHJKRBB-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-(1H-indole-6-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-(1H-indole-6-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-(1H-indol-6-ylcarbonyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.912031
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9549417
• LogD (pH = 7.4): -1.7528788
• Log P: -0.015300706
• Molar Refractivity: 83.8301 cm^3
• Polarizability: 33.260338 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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