N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 535994
• Molecular Formular: C28H33N5O3
• Molecular Mass: 487.59332
• Monoisotopic Mass: 487.25833994
• SMILES: n1(c(nc2c1c(C(=O)NCCC1=CC[C@@H]3C([C@H]1C3)(C)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C)C)c1ccncc1
• InChI: InChI=1S/C28H33N5O3/c1-28(2)19-6-5-17(22(28)13-19)9-12-30-27(35)21-14-20(31-24(34)16-36-4)15-23-25(21)33(3)26(32-23)18-7-10-29-11-8-18/h5,7-8,10-11,14-15,19,22H,6,9,12-13,16H2,1-4H3,(H,30,35)(H,31,34)/t19-,22-/m0/s1
• InChIKey: CJZOORHDASKTSA-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-6-(2-methoxyacetamido)-3-methyl-2-(pyridin-4-yl)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.371436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7205267
• LogD (pH = 7.4): 2.7558434
• Log P: 2.7563117
• Molar Refractivity: 151.0921 cm^3
• Polarizability: 54.58632 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.31
• LOG S: -6.75
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7