(1S,6R)-3-methyl-9-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 635179
• 分子式: C15H18N2O4S
• 平均质量: 322.37942
• 单一同位素质量: 322.09872807
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c2c(cs1)OCCO2
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C15H18N2O4S/c1-16-7-10-3-2-9(6-12(16)18)17(10)15(19)14-13-11(8-22-14)20-4-5-21-13/h8-10H,2-7H2,1H3/t9-,10+/m1/s1
• InChIKey: FPQYCEOPZLQXAI-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4064643
• LogD (pH = 7.4): 0.40646437
• Log P: 0.40646437
• 摩尔折射率: 80.0891 cm^3
• 极化性: 30.749975 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.52
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 1