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

• ChemBase编号: 496659
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)[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
• InChI: InChI=1S/C18H22N4O2/c1-11-19-16-6-4-14(7-17(16)20-11)18(24)22-9-13-3-5-15(22)10-21(8-13)12(2)23/h4,6-7,13,15H,3,5,8-10H2,1-2H3,(H,19,20)/t13-,15+/m0/s1
• InChIKey: UHIACXUTQQCGGF-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2-methyl-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-methyl-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-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.20155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0440927
• LogD (pH = 7.4): 0.3195436
• Log P: 0.32466123
• 摩尔折射率: 90.4237 cm^3
• 极化性: 35.564426 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.8
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1