1-[(1S,5R)-6-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 659953
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C(F)(F)F)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O2/c1-10(26)24-7-11-2-4-13(9-24)25(8-11)16(27)12-3-5-14-15(6-12)23-17(22-14)18(19,20)21/h3,5-6,11,13H,2,4,7-9H2,1H3,(H,22,23)/t11-,13+/m0/s1
• InChIKey: NMJZSUVSMQVRHR-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 5-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.732855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4566065
• LogD (pH = 7.4): 1.439728
• Log P: 1.4569899
• 摩尔折射率: 91.4339 cm^3
• 极化性: 34.93122 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.59
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2