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

• ChemBase编号: 629177
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCCC3=CC[C@@H]4C([C@H]3C4)(C)C)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H33N5O2/c1-18(34)32-25-15-20(27(35)30-12-9-19-7-8-21-16-23(19)28(21,2)3)14-24-26(25)33(17-31-24)13-10-22-6-4-5-11-29-22/h4-7,11,14-15,17,21,23H,8-10,12-13,16H2,1-3H3,(H,30,35)(H,32,34)/t21-,23-/m0/s1
• InChIKey: RHDLGSRHMXNGQS-GMAHTHKFSA-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-acetamido-1-[2-(pyridin-2-yl)ethyl]-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-acetamido-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.443861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.621238
• LogD (pH = 7.4): 2.9432242
• Log P: 2.9486206
• 摩尔折射率: 138.3269 cm^3
• 极化性: 53.145554 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 4.59
• LOG S: -7.18
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8