9-methyl-3-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 412840
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H26N2O3S/c1-19-7-2-3-18(4-8-19)5-9-20(10-6-18)17(21)16-15-14(13-24-16)22-11-12-23-15/h13H,2-12H2,1H3
• InChIKey: WLDMXGWZPPOVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-methyl-3-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,9-diazaspiro[5.6]dodecane
• 别名: 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-9-methyl-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6482737
• LogD (pH = 7.4): -0.8452485
• Log P: 1.8223568
• 摩尔折射率: 95.0687 cm^3
• 极化性: 36.484352 Å^3
• 极化表面积: 42.01 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: 3.01
• LOG S: -4.33
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 1