2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 353630
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)Cc3nonc3C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)Cc1nonc1C
• InChI: InChI=1S/C18H21N5O3/c1-12-16(21-26-20-12)7-17(24)23-10-13-4-5-15(23)11-22(9-13)18(25)14-3-2-6-19-8-14/h2-3,6,8,13,15H,4-5,7,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: YOZVJLVAGQWUNI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-(pyridin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.366867
• LogD (pH = 7.4): -0.36199114
• Log P: -0.36192852
• 摩尔折射率: 94.2276 cm^3
• 极化性: 35.147717 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.31
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3