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

• ChemBase编号: 557428
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)Cc1ccccc1)CC(C)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CC(C)C
• InChI: InChI=1S/C25H31N3O3/c1-19(2)16-27-23(30)25(28(24(27)31)18-20-7-4-3-5-8-20)11-13-26(14-12-25)17-21-9-6-10-22(29)15-21/h3-10,15,19,29H,11-14,16-18H2,1-2H3
• InChIKey: OBTXDATYQHDJSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 46.947334 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.455009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97931385
• LogD (pH = 7.4): 2.7477856
• Log P: 3.42745
• 摩尔折射率: 121.2807 cm^3

Provided by Chembridge

• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.18