(2S,4R)-4-(3-cyanobenzamido)-N-[(2-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 426208
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: [nH]1c(cc2c1ccc(c2)CNC(=O)[C@H]1NC[C@H](NC(=O)c2cc(C#N)ccc2)C1)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C23H23N5O2/c1-14-7-18-9-16(5-6-20(18)27-14)12-26-23(30)21-10-19(13-25-21)28-22(29)17-4-2-3-15(8-17)11-24/h2-9,19,21,25,27H,10,12-13H2,1H3,(H,26,30)(H,28,29)/t19-,21+/m1/s1
• InChIKey: XKPQWYAWTIBEEA-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(3-cyanobenzamido)-N-[(2-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(3-cyanobenzamido)-N-[(2-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-[(3-cyanobenzoyl)amino]-N-[(2-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.099154
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.4120536
• LogD (pH = 7.4): 0.07304526
• Log P: 1.6169263
• Molar Refractivity: 114.4433 cm^3
• Polarizability: 44.60097 Å^3
• Polar Surface Area: 109.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.04
• LOG S: -4.13
• Polar Surface Area: 109.81 Å^2
• Rotatable Bonds: 5