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

• ChemBase编号: 853327
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCC(C)C)CC(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)CC(C)C)C
• InChI: InChI=1S/C23H35N3O3/c1-17(2)8-11-26-22(29)25(15-18(3)4)21(28)23(26)9-12-24(13-10-23)16-19-6-5-7-20(27)14-19/h5-7,14,17-18,27H,8-13,15-16H2,1-4H3
• InChIKey: WRSYLYOKDJUWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-hydroxybenzyl)-3-isobutyl-1-(3-methylbutyl)-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): 0.87880963
• LogD (pH = 7.4): 2.6474595
• Log P: 3.3162575
• 摩尔折射率: 115.0903 cm^3
• 极化性: 44.721825 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: 3.6
• LOG S: -4.26
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5