(2R)-2-amino-N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 835609
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N(C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N)(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N)C1CC1
• InChI: InChI=1S/C23H27N3O2/c1-2-28-19-11-7-16(8-12-19)15-26(18-9-10-18)23(27)21(24)13-17-14-25-22-6-4-3-5-20(17)22/h3-8,11-12,14,18,21,25H,2,9-10,13,15,24H2,1H3/t21-/m1/s1
• InChIKey: ZIRXKZBMXBTGID-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: (2R)-2-amino-N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
• Synonyms: (2R)-2-amino-N-cyclopropyl-N-(4-ethoxybenzyl)-3-(1H-indol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.146156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85428697
• LogD (pH = 7.4): 2.548666
• Log P: 3.205961
• Molar Refractivity: 110.854 cm^3
• Polarizability: 44.414223 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -4.55
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 8