3-[2-(2,6-dimethoxyphenoxy)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 778771
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCOc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCN1C(=O)NC2(C1=O)CCNCC2)OC
• InChI: InChI=1S/C17H23N3O5/c1-23-12-4-3-5-13(24-2)14(12)25-11-10-20-15(21)17(19-16(20)22)6-8-18-9-7-17/h3-5,18H,6-11H2,1-2H3,(H,19,22)
• InChIKey: UJJWBKDGGGSHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-dimethoxyphenoxy)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(2,6-dimethoxyphenoxy)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(2,6-dimethoxyphenoxy)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.211956
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2452493
• LogD (pH = 7.4): -2.5477211
• Log P: -0.32779655
• 摩尔折射率: 89.6176 cm^3
• 极化性: 35.17517 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.43
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6