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

• ChemBase编号: 659645
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H23N3O3/c1-2-23-14-5-3-13(4-6-14)7-12-20-15(21)17(19-16(20)22)8-10-18-11-9-17/h3-6,18H,2,7-12H2,1H3,(H,19,22)
• InChIKey: AGNAOJRHOVSUQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.374963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3616943
• LogD (pH = 7.4): -1.6642534
• Log P: 0.6248407
• 摩尔折射率: 86.7184 cm^3
• 极化性: 33.758526 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.22
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5