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

• ChemBase编号: 622190
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3c(OCC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: CCOc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C18H26N2O2/c1-3-22-18-7-5-4-6-16(18)12-20-11-15-8-9-17(20)13-19(10-15)14(2)21/h4-7,15,17H,3,8-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: KFAXBBIQMLIBNO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-(2-ethoxybenzyl)-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): -0.6905213
• LogD (pH = 7.4): 1.0713639
• Log P: 1.7578794
• 摩尔折射率: 87.9552 cm^3
• 极化性: 34.37742 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4