5-methoxy-9-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 679425
• 分子式: C17H23NO5S
• 平均质量: 353.43322
• 单一同位素质量: 353.12969384
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C17H23NO5S/c1-20-13-3-2-8-23-17(13)4-6-18(7-5-17)16(19)15-14-12(11-24-15)21-9-10-22-14/h11,13H,2-10H2,1H3
• InChIKey: RVAHCSBLXXDILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.000796
• LogD (pH = 7.4): 1.000796
• Log P: 1.000796
• 摩尔折射率: 89.3969 cm^3
• 极化性: 34.587208 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.74
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 2