1-tert-butyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 363211
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC)C(C)(C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-7-18-14(3)17-9-13(2)8-15(20(17)24-18)11-23-21(27)16-10-19(26)25(12-16)22(4,5)6/h8-9,16,24H,7,10-12H2,1-6H3,(H,23,27)
• InChIKey: JWMDCXKZSDXLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.890696
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0655735
• LogD (pH = 7.4): 3.0655735
• Log P: 3.0655735
• Molar Refractivity: 109.2202 cm^3
• Polarizability: 42.770008 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.03
• LOG S: -4.48
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5