2-(2H-1,2,3-benzotriazol-2-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 394611
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C21H24N6O/c28-21(15-27-23-19-5-1-2-6-20(19)24-27)26-13-17-7-8-18(26)14-25(12-17)11-16-4-3-9-22-10-16/h1-6,9-10,17-18H,7-8,11-15H2/t17-,18+/m0/s1
• InChIKey: JZYZWXSNSAALAT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 2-{2-oxo-2-[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7887433
• LogD (pH = 7.4): 0.951248
• Log P: 1.5289824
• 摩尔折射率: 117.6236 cm^3
• 极化性: 42.153603 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.51
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4