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

• ChemBase编号: 425041
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)C
• InChI: InChI=1S/C17H23N3O3/c1-3-20-16(23)18(2)15(22)17(20)7-9-19(10-8-17)12-13-5-4-6-14(21)11-13/h4-6,11,21H,3,7-10,12H2,1-2H3
• InChIKey: JHURXNRCUDYPDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6196039
• LogD (pH = 7.4): 0.14904585
• Log P: 0.81784415
• 摩尔折射率: 87.6725 cm^3
• 极化性: 33.68636 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.46
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2