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

• ChemBase编号: 538878
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCC1=CC[C@@H]3C([C@H]1C3)(C)C)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H33N5O3/c1-28(2)20-8-7-17(21(28)14-20)9-11-30-27(35)19-12-22(31-24(34)16-36-4)25-23(13-19)32-26(33(25)3)18-6-5-10-29-15-18/h5-7,10,12-13,15,20-21H,8-9,11,14,16H2,1-4H3,(H,30,35)(H,31,34)/t20-,21-/m0/s1
• InChIKey: KVASVEJTDHIOAN-SFTDATJTSA-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}-7-(2-methoxyacetamido)-1-methyl-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-7-(2-methoxyacetamido)-1-methyl-2-(pyridin-3-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-7-[(methoxyacetyl)amino]-1-methyl-2-(3-pyridinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.536778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7268267
• LogD (pH = 7.4): 2.7558982
• Log P: 2.7563117
• 摩尔折射率: 151.0921 cm^3
• 极化性: 54.58819 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: -7.05
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7