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

• ChemBase编号: 748846
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)COc3cc(OC)ccc3)C[C@H](C1)CC2)C
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O5S/c1-23-15-4-3-5-16(8-15)24-12-17(20)19-10-13-6-7-14(19)11-18(9-13)25(2,21)22/h3-5,8,13-14H,6-7,9-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: XTLPJFQALXRJOF-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.540148
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08456501
• LogD (pH = 7.4): -0.08456501
• Log P: -0.08456501
• 摩尔折射率: 92.4283 cm^3
• 极化性: 37.0727 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.8
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4