2-(2H-1,2,3-benzotriazol-2-yl)-1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 839560
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C21H26N6O2/c1-14-18(15(2)29-24-14)12-25-9-16-7-8-17(11-25)26(10-16)21(28)13-27-22-19-5-3-4-6-20(19)23-27/h3-6,16-17H,7-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: BCPIFMCPZXMSNJ-DLBZAZTESA-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-[(dimethyl-1,2-oxazol-4-yl)methyl]-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-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 2-(2-{(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-2-oxoethyl)-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): -0.8385783
• LogD (pH = 7.4): 0.8930935
• Log P: 1.4421318
• 摩尔折射率: 120.9637 cm^3
• 极化性: 42.56004 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.17
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4