(2S,4R)-1-[2-(3-acetyl-7-ethyl-1H-indol-1-yl)acetyl]-4-amino-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 711814
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(cc(c2c1c(ccc2)CC)C(=O)C)CC(=O)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)Cn1cc(c2c1c(CC)ccc2)C(=O)C)N
• InChI: InChI=1S/C20H26N4O3/c1-4-13-6-5-7-15-16(12(2)25)10-23(19(13)15)11-18(26)24-9-14(21)8-17(24)20(27)22-3/h5-7,10,14,17H,4,8-9,11,21H2,1-3H3,(H,22,27)/t14-,17+/m1/s1
• InChIKey: WAKSJVMETQNMBY-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[2-(3-acetyl-7-ethyl-1H-indol-1-yl)acetyl]-4-amino-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[2-(3-acetyl-7-ethylindol-1-yl)acetyl]-4-amino-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-[(3-acetyl-7-ethyl-1H-indol-1-yl)acetyl]-4-amino-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.212657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7055461
• LogD (pH = 7.4): -1.3627346
• Log P: 0.18760538
• Molar Refractivity: 102.8516 cm^3
• Polarizability: 40.8227 Å^3
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -3.48
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 5