1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 490778
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)COc3c(nc(cc3)C)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C22H31N3O3/c1-3-19-20(10-7-15(2)23-19)28-14-21(26)25-12-16-8-9-18(25)13-24(11-16)22(27)17-5-4-6-17/h7,10,16-18H,3-6,8-9,11-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: OEAGBRPZUBPASP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.537468
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93308496
• LogD (pH = 7.4): 1.5306578
• Log P: 1.5480361
• 摩尔折射率: 106.0173 cm^3
• 极化性: 41.50352 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.15
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5