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

• ChemBase ID: 345630
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)Cc1ncc[nH]1
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1Cc1[nH]ccn1)NC(C)(C)C
• InChI: InChI=1S/C18H24N4O/c1-18(2,3)21-17(23)15-10-13-6-4-5-7-14(13)11-22(15)12-16-19-8-9-20-16/h4-9,15H,10-12H2,1-3H3,(H,19,20)(H,21,23)/t15-/m0/s1
• InChIKey: QKLRPAVREDUNQU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.616722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0902137
• LogD (pH = 7.4): 1.7654055
• Log P: 1.7943333
• Molar Refractivity: 91.1591 cm^3
• Polarizability: 35.311222 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -3.06
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4