(3S)-2-(1H-1,2,3-benzotriazole-5-carbonyl)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 548611
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)c1ccc2c(c1)nn[nH]2)NC(C)(C)C
• InChI: InChI=1S/C21H23N5O2/c1-21(2,3)22-19(27)18-11-13-6-4-5-7-15(13)12-26(18)20(28)14-8-9-16-17(10-14)24-25-23-16/h4-10,18H,11-12H2,1-3H3,(H,22,27)(H,23,24,25)/t18-/m0/s1
• InChIKey: SBFRVLFQRQOMTE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-(1H-1,2,3-benzotriazole-5-carbonyl)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3S)-2-(1H-1,2,3-benzotriazole-5-carbonyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: (3S)-2-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-N-(tert-butyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.199068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5234215
• LogD (pH = 7.4): 2.4619324
• Log P: 2.5242689
• Molar Refractivity: 107.2065 cm^3
• Polarizability: 41.403698 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.37
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3