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

• ChemBase编号: 525276
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)C)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)12-22-17(24)19(20(3)18(22)25)8-10-21(11-9-19)13-15-4-6-16(23)7-5-15/h4-7,14,23H,8-13H2,1-3H3
• InChIKey: XRTHNWSBQHRJPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.538876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9753535
• LogD (pH = 7.4): 0.7683777
• Log P: 1.6711638
• 摩尔折射率: 96.6681 cm^3
• 极化性: 37.362133 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.99
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3