(2S,4R)-4-amino-1-[3-(1H-indol-3-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 534787
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H26N4O2/c1-12(2)22-19(25)17-9-14(20)11-23(17)18(24)8-7-13-10-21-16-6-4-3-5-15(13)16/h3-6,10,12,14,17,21H,7-9,11,20H2,1-2H3,(H,22,25)/t14-,17+/m1/s1
• InChIKey: WIEZSAYMTDVNBW-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[3-(1H-indol-3-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[3-(1H-indol-3-yl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[3-(1H-indol-3-yl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.439864
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1137042
• LogD (pH = 7.4): -0.9119144
• Log P: 0.8260084
• Molar Refractivity: 96.9013 cm^3
• Polarizability: 39.003887 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.94
• LOG S: -2.5
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5