(2S,4R)-1-(1H-indol-5-ylmethyl)-N-methyl-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 497947
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CCSC)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CSCCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NC)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H26N4O2S/c1-20-19(25)17-10-15(22-18(24)6-8-26-2)12-23(17)11-13-3-4-16-14(9-13)5-7-21-16/h3-5,7,9,15,17,21H,6,8,10-12H2,1-2H3,(H,20,25)(H,22,24)/t15-,17+/m1/s1
• InChIKey: ZSFIJYAXIBZVBK-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(1H-indol-5-ylmethyl)-N-methyl-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(1H-indol-5-ylmethyl)-N-methyl-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(1H-indol-5-ylmethyl)-N-methyl-4-{[3-(methylthio)propanoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.366125
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3292884
• LogD (pH = 7.4): 1.0119404
• Log P: 1.1482856
• Molar Refractivity: 105.2774 cm^3
• Polarizability: 42.058983 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.12
• LOG S: -3.34
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7