(2S,4S)-4-amino-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 487866
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)[C@H]1N(C[C@H](C1)N)C)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)[C@@H]1C[C@@H](CN1C)N)c([nH]2)C
• InChI: InChI=1S/C18H23N5O/c1-11-14(15-7-12(9-19)3-4-16(15)22-11)5-6-21-18(24)17-8-13(20)10-23(17)2/h3-4,7,13,17,22H,5-6,8,10,20H2,1-2H3,(H,21,24)/t13-,17-/m0/s1
• InChIKey: GSPWJOQYZYEXRO-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.714198
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.608728
• LogD (pH = 7.4): -1.3324662
• Log P: 0.6156144
• Molar Refractivity: 94.3787 cm^3
• Polarizability: 37.399464 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.92
• LOG S: -2.62
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 4