(2S,4R)-4-amino-N,N-diethyl-1-(1H-indole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 489832
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1cc2c([nH]cc2)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)cc[nH]2)N)CC
• InChI: InChI=1S/C18H24N4O2/c1-3-21(4-2)18(24)16-10-14(19)11-22(16)17(23)13-5-6-15-12(9-13)7-8-20-15/h5-9,14,16,20H,3-4,10-11,19H2,1-2H3/t14-,16+/m1/s1
• InChIKey: JRENMGYTGUYHBZ-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-(1H-indole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-(1H-indole-5-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N,N-diethyl-1-(1H-indol-5-ylcarbonyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.90836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.374457
• LogD (pH = 7.4): -1.1723907
• Log P: 0.56518334
• Molar Refractivity: 93.4754 cm^3
• Polarizability: 36.94305 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.45
• LOG S: -2.52
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4