1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one

• ChemBase编号: 314504
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCc2c(C)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C20H30N2O2/c1-16-5-3-4-6-18(16)8-10-20(23)22-14-17-7-9-19(15-22)21(13-17)11-12-24-2/h3-6,17,19H,7-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: IQWJJKZICYQFHJ-IEBWSBKVSA-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]-3-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[3-(2-methylphenyl)propanoyl]-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): -0.23913744
• LogD (pH = 7.4): 1.5221761
• Log P: 2.579624
• 摩尔折射率: 97.5384 cm^3
• 极化性: 38.005157 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.04
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6