(1R,5R)-3-(2-butoxybenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 434029
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)c2c(OCCCC)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: CCCCOc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCOC
• InChI: InChI=1S/C21H32N2O3/c1-3-4-12-26-20-8-6-5-7-19(20)21(24)23-15-17-9-10-18(16-23)22(14-17)11-13-25-2/h5-8,17-18H,3-4,9-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: ZXNKGHPIHIFUJU-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2-butoxybenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2-butoxybenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2-butoxybenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20809838
• LogD (pH = 7.4): 1.9817159
• Log P: 2.807696
• 摩尔折射率: 104.1816 cm^3
• 极化性: 40.37974 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.18
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8