(1R,5R)-3-methanesulfonyl-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 548363
• 分子式: C15H20N2O5S2
• 平均质量: 372.4597
• 单一同位素质量: 372.08136375
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)c2c(cs1)OCCO2
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N2O5S2/c1-24(19,20)16-6-10-2-3-11(8-16)17(7-10)15(18)14-13-12(9-23-14)21-4-5-22-13/h9-11H,2-8H2,1H3/t10-,11+/m0/s1
• InChIKey: VWEIDTDPPCNNEE-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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): -0.163609
• LogD (pH = 7.4): -0.16360898
• Log P: -0.16360898
• 摩尔折射率: 88.5208 cm^3
• 极化性: 34.91242 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: 1.63
• LOG S: -3.31
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 1