(2S,4S)-4-amino-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 864955
• Molecular Formular: C22H25ClN4O
• Molecular Mass: 396.9131
• Monoisotopic Mass: 396.17168912
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@H]1N(C[C@H](C1)N)C)Cl)c1ccccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1)C
• InChI: InChI=1S/C22H25ClN4O/c1-13-18-9-16(23)8-15(11-25-22(28)19-10-17(24)12-27(19)2)21(18)26-20(13)14-6-4-3-5-7-14/h3-9,17,19,26H,10-12,24H2,1-2H3,(H,25,28)/t17-,19-/m0/s1
• InChIKey: GASDKTCUUUWLOL-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.895289
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.24967363
• LogD (pH = 7.4): 1.0089477
• Log P: 2.9559882
• Molar Refractivity: 113.6121 cm^3
• Polarizability: 46.56539 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.06
• LOG S: -4.71
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4