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

• ChemBase编号: 535756
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)CCN(C)C
• InChI: InChI=1S/C20H30N4O3/c1-4-24-19(27)23(13-12-21(2)3)18(26)20(24)8-10-22(11-9-20)15-16-6-5-7-17(25)14-16/h5-7,14,25H,4,8-13,15H2,1-3H3
• InChIKey: WMGNIDDQJHPSRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.501195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4934597
• LogD (pH = 7.4): -0.9768978
• Log P: 0.7152219
• 摩尔折射率: 105.6916 cm^3
• 极化性: 40.72954 Å^3
• 极化表面积: 67.33 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.8
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4