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

• ChemBase ID: 538837
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CSc1cn(c2c1cccc2)CC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CSc1cn(c2c1cccc2)CC)N
• InChI: InChI=1S/C18H24N4O2S/c1-3-21-10-16(13-6-4-5-7-14(13)21)25-11-17(23)22-9-12(19)8-15(22)18(24)20-2/h4-7,10,12,15H,3,8-9,11,19H2,1-2H3,(H,20,24)/t12-,15+/m1/s1
• InChIKey: VZOWMOZADTUXLX-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.364842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5940504
• LogD (pH = 7.4): -1.3922495
• Log P: 0.34565902
• Molar Refractivity: 100.4617 cm^3
• Polarizability: 40.13037 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -2.73
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 5