3-[(2-ethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 856277
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H21N3O2/c1-2-12-5-3-4-6-13(12)11-19-14(20)16(18-15(19)21)7-9-17-10-8-16/h3-6,17H,2,7-11H2,1H3,(H,18,21)
• InChIKey: GHFVMFVCTPKYBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.743622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8915156
• LogD (pH = 7.4): -1.1942086
• Log P: 1.198257
• 摩尔折射率: 80.3938 cm^3
• 极化性: 31.151371 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.16
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3