1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase编号: 699234
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)Cc2c(OC)cccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccccc1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C18H24N2O3/c1-13(21)19-10-14-7-8-16(12-19)20(11-14)18(22)9-15-5-3-4-6-17(15)23-2/h3-6,14,16H,7-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: KKRWEWNRQAMCOB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(2-methoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7378322
• LogD (pH = 7.4): 0.7378324
• Log P: 0.7378324
• 摩尔折射率: 87.5871 cm^3
• 极化性: 34.066883 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.75
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3