(2S)-1-acetyl-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 862201
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1([C@H](C(=O)NCc2cc3c(c([nH]c3cc2)CC)C)CCC1)C(=O)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C19H25N3O2/c1-4-16-12(2)15-10-14(7-8-17(15)21-16)11-20-19(24)18-6-5-9-22(18)13(3)23/h7-8,10,18,21H,4-6,9,11H2,1-3H3,(H,20,24)/t18-/m0/s1
• InChIKey: KQLLAURWQDCDGE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-acetyl-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-acetyl-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-acetyl-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.563008
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9882745
• LogD (pH = 7.4): 1.9882746
• Log P: 1.9882746
• Molar Refractivity: 94.7631 cm^3
• Polarizability: 37.316223 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.05
• LOG S: -3.34
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4