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编号: 535994
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 12.371436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7205267
• LogD (pH = 7.4): 2.7558434
• Log P: 2.7563117
• 摩尔折射率: 151.0921 cm^3
• 极化性: 54.58632 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.31
• LOG S: -6.75
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7