(2S,4S)-4-amino-1-[(1-ethyl-1H-indol-4-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 770745
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1c2ccn(c2ccc1)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C16H21N3O2/c1-2-18-7-6-13-11(4-3-5-14(13)18)9-19-10-12(17)8-15(19)16(20)21/h3-7,12,15H,2,8-10,17H2,1H3,(H,20,21)/t12-,15-/m0/s1
• InChIKey: RSZCLTGVGZFQBI-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(1-ethyl-1H-indol-4-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-[(1-ethylindol-4-yl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-[(1-ethyl-1H-indol-4-yl)methyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7257491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.824096
• LogD (pH = 7.4): -1.3207434
• Log P: -1.1282077
• Molar Refractivity: 81.6788 cm^3
• Polarizability: 33.02063 Å^3
• Polar Surface Area: 71.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -4.51
• Polar Surface Area: 71.49 Å^2
• Rotatable Bonds: 4