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

• ChemBase编号: 547148
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1(C(=O)Cc2nonc2C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C15H24N4O3/c1-11-14(17-22-16-11)7-15(20)19-9-12-3-4-13(10-19)18(8-12)5-6-21-2/h12-13H,3-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: NCTCPUAKGWDPME-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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): -2.9569561
• LogD (pH = 7.4): -1.1836269
• Log P: -0.2723004
• 摩尔折射率: 82.4863 cm^3
• 极化性: 31.33585 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.65
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5