3,7-dimethyl-11-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 478849
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H27N3O3S/c1-19-8-4-18(5-9-19)13-21(7-3-6-20(18)2)17(22)16-15-14(12-25-16)23-10-11-24-15/h12H,3-11,13H2,1-2H3
• InChIKey: LGUIWCRGBOQWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6947737
• LogD (pH = 7.4): -1.128215
• Log P: 0.5549063
• 摩尔折射率: 99.0333 cm^3
• 极化性: 38.013767 Å^3
• 极化表面积: 45.25 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: 2.67
• LOG S: -4.14
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 1