(2S)-2-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}formamido)-3-methylbutanamide

• ChemBase ID: 337501
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C1(C(=O)N[C@H](C(=O)N)C(C)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CC([C@@H](C(=O)N)NC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C23H29N3O2/c1-16(2)20(21(24)27)25-22(28)23(13-18-11-7-8-12-19(18)14-23)26(3)15-17-9-5-4-6-10-17/h4-12,16,20H,13-15H2,1-3H3,(H2,24,27)(H,25,28)/t20-/m0/s1
• InChIKey: TZLVKELSRIOCQM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}formamido)-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}formamido)-3-methylbutanamide
• Synonyms: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-2-[benzyl(methyl)amino]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9400795
• LogD (pH = 7.4): 2.6839721
• Log P: 3.2775965
• Molar Refractivity: 111.1877 cm^3
• Polarizability: 43.39652 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -2.64
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6