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

• ChemBase编号: 857607
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)CCOc1ccccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)CCOc1ccccc1
• InChI: InChI=1S/C17H24N2O4S/c1-14(20)18-11-15-7-8-16(13-18)19(12-15)24(21,22)10-9-23-17-5-3-2-4-6-17/h2-6,15-16H,7-13H2,1H3/t15-,16+/m0/s1
• InChIKey: MJXXAKLGSWHYAM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2-phenoxyethanesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2-phenoxyethanesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(2-phenoxyethyl)sulfonyl]-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): 0.35244134
• LogD (pH = 7.4): 0.35244152
• Log P: 0.35244152
• 摩尔折射率: 90.679 cm^3
• 极化性: 36.36249 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.35
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4