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

• ChemBase编号: 559261
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CC
• InChI: InChI=1S/C24H29N3O4/c1-3-27-23(30)26(17-19-5-4-6-21(15-19)31-2)22(29)24(27)11-13-25(14-12-24)16-18-7-9-20(28)10-8-18/h4-10,15,28H,3,11-14,16-17H2,1-2H3
• InChIKey: XNIXNMXQTGFJFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(4-hydroxybenzyl)-3-(3-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): -0.2633529
• LogD (pH = 7.4): 1.4872175
• Log P: 2.3608093
• 摩尔折射率: 118.7483 cm^3
• 极化性: 45.785267 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.85
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4