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

• ChemBase编号: 644496
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCc1ccccc1)CC(C)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)CC(C)C
• InChI: InChI=1S/C26H33N3O3/c1-20(2)18-28-24(31)26(29(25(28)32)14-11-21-7-4-3-5-8-21)12-15-27(16-13-26)19-22-9-6-10-23(30)17-22/h3-10,17,20,30H,11-16,18-19H2,1-2H3
• InChIKey: PFIRBHSOPSIKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-hydroxybenzyl)-3-isobutyl-1-(2-phenylethyl)-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): 1.281026
• LogD (pH = 7.4): 3.0496757
• Log P: 3.7184737
• 摩尔折射率: 126.0357 cm^3
• 极化性: 48.79174 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.73
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6