(3S)-N3-tert-butyl-N2-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-2,3-dicarboxamide

• ChemBase ID: 712851
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C22H26FN3O2/c1-22(2,3)25-20(27)19-12-16-8-4-5-9-17(16)14-26(19)21(28)24-13-15-7-6-10-18(23)11-15/h4-11,19H,12-14H2,1-3H3,(H,24,28)(H,25,27)/t19-/m0/s1
• InChIKey: ROLQHTXWYRUPDE-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N3-tert-butyl-N2-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-2,3-dicarboxamide
• IUPAC Traditional name: (3S)-N3-tert-butyl-N2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
• Synonyms: (3S)-N~3~-(tert-butyl)-N~2~-(3-fluorobenzyl)-3,4-dihydro-2,3(1H)-isoquinolinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.284221
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0993638
• LogD (pH = 7.4): 3.0993636
• Log P: 3.0993638
• Molar Refractivity: 106.9383 cm^3
• Polarizability: 40.812935 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.96
• LOG S: -4.52
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4