(2R)-1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 426377
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1[C@@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C18H23N3O2/c1-10-6-7-11(2)17-16(10)13(12(3)20-17)9-15(22)21-8-4-5-14(21)18(19)23/h6-7,14,20H,4-5,8-9H2,1-3H3,(H2,19,23)/t14-/m1/s1
• InChIKey: FMHVFFVEUCTLOS-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.052671
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8653642
• LogD (pH = 7.4): 1.8653642
• Log P: 1.8653642
• Molar Refractivity: 90.4929 cm^3
• Polarizability: 35.39641 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.73
• LOG S: -2.96
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 3