1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one

• ChemBase编号: 388607
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCCOc3ccccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCCOc1ccccc1
• InChI: InChI=1S/C18H26N2O4S/c1-25(22,23)19-12-15-9-10-16(14-19)20(13-15)18(21)8-5-11-24-17-6-3-2-4-7-17/h2-4,6-7,15-16H,5,8-14H2,1H3/t15-,16+/m0/s1
• InChIKey: JULYISOOLUOUTA-JKSUJKDBSA-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]-4-phenoxybutan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-(4-phenoxybutanoyl)-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): 0.5987798
• LogD (pH = 7.4): 0.5987802
• Log P: 0.5987802
• 摩尔折射率: 95.4195 cm^3
• 极化性: 38.196877 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.73
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5