(3S,4S)-4-cyclopropyl-1-(1,5-dimethyl-1H-indole-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 649676
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)cc(n2C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-11-3-6-16-13(7-11)8-17(20(16)2)18(22)21-9-14(12-4-5-12)15(10-21)19(23)24/h3,6-8,12,14-15H,4-5,9-10H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: WMTXTLKPGCRHJZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(1,5-dimethyl-1H-indole-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(1,5-dimethylindole-2-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(1,5-dimethyl-1H-indol-2-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.348308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2649113
• LogD (pH = 7.4): -0.48292
• Log P: 2.444383
• Molar Refractivity: 91.2776 cm^3
• Polarizability: 35.677067 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -2.7
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 3