(1R,5R)-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 705064
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4c(OCCO4)cc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H22N2O5S/c1-25(21,22)18-9-12-2-4-14(11-18)19(10-12)17(20)13-3-5-15-16(8-13)24-7-6-23-15/h3,5,8,12,14H,2,4,6-7,9-11H2,1H3/t12-,14+/m0/s1
• InChIKey: AYSJKYGOWFTUJT-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07649054
• LogD (pH = 7.4): -0.07649036
• Log P: -0.07649036
• 摩尔折射率: 91.6309 cm^3
• 极化性: 36.15115 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.2
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 1