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

• ChemBase ID: 476046
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H28N4O2/c1-13(2)23-20(26)18-10-15(21)12-24(18)19(25)9-5-6-14-11-22-17-8-4-3-7-16(14)17/h3-4,7-8,11,13,15,18,22H,5-6,9-10,12,21H2,1-2H3,(H,23,26)/t15-,18-/m0/s1
• InChIKey: ASJWCEWQZPKWAW-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.459665
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6691355
• LogD (pH = 7.4): -0.46734574
• Log P: 1.2705771
• Molar Refractivity: 101.5023 cm^3
• Polarizability: 40.84788 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.34
• LOG S: -2.94
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 6