(1S,2R)-N1-(2,1,3-benzothiadiazol-5-ylmethyl)-N2-tert-butyl-N1-methylcyclohexane-1,2-dicarboxamide

• ChemBase ID: 851625
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C([C@@H]1CCCC[C@@H]1C(=O)N(Cc1ccc2c(c1)nsn2)C)NC(C)(C)C
• InChI: InChI=1S/C20H28N4O2S/c1-20(2,3)21-18(25)14-7-5-6-8-15(14)19(26)24(4)12-13-9-10-16-17(11-13)23-27-22-16/h9-11,14-15H,5-8,12H2,1-4H3,(H,21,25)/t14-,15+/m1/s1
• InChIKey: MZZOECQNKSCDGR-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-(2,1,3-benzothiadiazol-5-ylmethyl)-N2-tert-butyl-N1-methylcyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-(2,1,3-benzothiadiazol-5-ylmethyl)-N2-tert-butyl-N1-methylcyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N'-(tert-butyl)-N-methylcyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.659255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0921052
• LogD (pH = 7.4): 3.0921059
• Log P: 3.0921059
• Molar Refractivity: 107.3209 cm^3
• Polarizability: 42.25964 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.72
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5