(2S)-1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 406485
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC[C@H]1C(=O)O)c([nH]2)C
• InChI: InChI=1S/C18H22N2O3/c1-10-7-11(2)17-14(8-10)13(12(3)19-17)9-16(21)20-6-4-5-15(20)18(22)23/h7-8,15,19H,4-6,9H2,1-3H3,(H,22,23)/t15-/m0/s1
• InChIKey: UXNWLXMMIJNKNT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-L-proline

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9128149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0789602
• LogD (pH = 7.4): -0.53461707
• Log P: 2.6723068
• Molar Refractivity: 88.6707 cm^3
• Polarizability: 34.694603 Å^3
• Polar Surface Area: 73.4 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -3.46
• Polar Surface Area: 73.4 Å^2