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

• ChemBase编号: 419819
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CC(C)C
• InChI: InChI=1S/C26H33N3O4/c1-19(2)16-29-25(32)28(18-21-6-10-23(33-3)11-7-21)24(31)26(29)12-14-27(15-13-26)17-20-4-8-22(30)9-5-20/h4-11,19,30H,12-18H2,1-3H3
• InChIKey: YVQNKHVJFKDXFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.534424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6241425
• LogD (pH = 7.4): 2.374713
• Log P: 3.2483046
• 摩尔折射率: 127.7439 cm^3
• 极化性: 49.465508 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.16
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5