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

• ChemBase编号: 417650
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)O)OCC)CC(C)C)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)C
• InChI: InChI=1S/C21H31N3O4/c1-5-28-18-12-16(6-7-17(18)25)14-23-10-8-21(9-11-23)19(26)22(4)20(27)24(21)13-15(2)3/h6-7,12,15,25H,5,8-11,13-14H2,1-4H3
• InChIKey: NAXQDDRMJKPVLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5268389
• LogD (pH = 7.4): 1.2458801
• Log P: 2.0015886
• 摩尔折射率: 107.8799 cm^3
• 极化性: 41.73136 Å^3
• 极化表面积: 73.32 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: 2.0
• LOG S: -3.51
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3