(2S,4S)-N-ethyl-1-(1H-indol-5-ylmethyl)-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 421418
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSC)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CSCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H26N4O2S/c1-3-20-19(25)17-9-15(22-18(24)12-26-2)11-23(17)10-13-4-5-16-14(8-13)6-7-21-16/h4-8,15,17,21H,3,9-12H2,1-2H3,(H,20,25)(H,22,24)/t15-,17-/m0/s1
• InChIKey: FJMPCLONBFEVHC-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(1H-indol-5-ylmethyl)-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(1H-indol-5-ylmethyl)-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(1H-indol-5-ylmethyl)-4-{[(methylthio)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.301908
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.19855475
• LogD (pH = 7.4): 0.97517246
• Log P: 1.0605248
• Molar Refractivity: 105.425 cm^3
• Polarizability: 42.06183 Å^3
• Polar Surface Area: 77.23 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 3
• Log P: 0.44
• LOG S: -2.31
• Polar Surface Area: 77.23 Å^2