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

• ChemBase ID: 510313
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2c([nH]1)cccc2)N
• InChI: InChI=1S/C16H20N4O2/c1-2-18-15(21)14-8-11(17)9-20(14)16(22)13-7-10-5-3-4-6-12(10)19-13/h3-7,11,14,19H,2,8-9,17H2,1H3,(H,18,21)/t11-,14+/m1/s1
• InChIKey: RLUNLHDOXMDFOR-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.308419
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.034936
• LogD (pH = 7.4): -1.8328598
• Log P: -0.09529958
• Molar Refractivity: 83.7076 cm^3
• Polarizability: 33.265095 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: -1.66
• LOG S: -1.28
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3