(2S,4R)-4-(3-fluorobenzamido)-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase ID: 400163
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: C(=O)(N[C@@H]1C[C@H](NC1)C(=O)NCCc1c[nH]c2c1cccc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23FN4O2/c23-16-5-3-4-14(10-16)21(28)27-17-11-20(26-13-17)22(29)24-9-8-15-12-25-19-7-2-1-6-18(15)19/h1-7,10,12,17,20,25-26H,8-9,11,13H2,(H,24,29)(H,27,28)/t17-,20+/m1/s1
• InChIKey: UOBWAULCAYEJKA-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.246317
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -1.0365463
• LogD (pH = 7.4): 0.44827127
• Log P: 1.9926319
• Molar Refractivity: 108.5434 cm^3
• Polarizability: 42.500275 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.2
• LOG S: -3.96
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6