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

• ChemBase编号: 573265
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)COc2cc(Cl)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)COc1cccc(c1)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-23-8-7-20-10-14-5-6-16(20)12-21(11-14)18(22)13-24-17-4-2-3-15(19)9-17/h2-4,9,14,16H,5-8,10-13H2,1H3/t14-,16-/m1/s1
• InChIKey: KRODJNYIBOWLNB-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.569237
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7984167
• LogD (pH = 7.4): 0.97396284
• Log P: 1.9082422
• 摩尔折射率: 93.9412 cm^3
• 极化性: 36.96058 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.77
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6