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

• ChemBase编号: 404285
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCc2c(OC)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C20H30N2O3/c1-24-12-11-21-13-16-7-9-18(21)15-22(14-16)20(23)10-8-17-5-3-4-6-19(17)25-2/h3-6,16,18H,7-15H2,1-2H3/t16-,18-/m1/s1
• InChIKey: BPTHAMDBCHQSGJ-SJLPKXTDSA-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-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[3-(2-methoxyphenyl)propanoyl]-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): -0.9102301
• LogD (pH = 7.4): 0.85108346
• Log P: 1.9085312
• 摩尔折射率: 98.9604 cm^3
• 极化性: 38.75373 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.7
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7