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

• ChemBase编号: 506386
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)O)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-2-26-22(29)24(27(23(26)30)14-11-19-7-4-3-5-8-19)12-15-25(16-13-24)18-20-9-6-10-21(28)17-20/h3-10,17,28H,2,11-16,18H2,1H3
• InChIKey: ZTDDJLWZFLEQMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(3-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-[(3-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-(3-hydroxybenzyl)-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): 0.39353073
• LogD (pH = 7.4): 2.1621804
• Log P: 2.8309786
• 摩尔折射率: 117.0401 cm^3
• 极化性: 45.10744 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5