(3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 423340
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)Cc1sccc1
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1Cc1cccs1)NC(C)(C)C
• InChI: InChI=1S/C19H24N2OS/c1-19(2,3)20-18(22)17-11-14-7-4-5-8-15(14)12-21(17)13-16-9-6-10-23-16/h4-10,17H,11-13H2,1-3H3,(H,20,22)/t17-/m0/s1
• InChIKey: IEGYWMRQCJQOGL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: (3S)-N-(tert-butyl)-2-(2-thienylmethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0554307
• LogD (pH = 7.4): 3.5420327
• Log P: 3.7525182
• Molar Refractivity: 95.7672 cm^3
• Polarizability: 37.14857 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.05
• LOG S: -4.2
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4