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

• ChemBase编号: 738171
• 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)CCc1ccccc1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31N3O3/c1-3-28-24(30)27(19-21-10-7-11-22(18-21)31-2)23(29)25(28)13-16-26(17-14-25)15-12-20-8-5-4-6-9-20/h4-11,18H,3,12-17,19H2,1-2H3
• InChIKey: RAFAUYLQWQITOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06470817
• LogD (pH = 7.4): 1.4726502
• Log P: 3.1888292
• 摩尔折射率: 121.5224 cm^3
• 极化性: 46.944767 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 3.18
• LOG S: -3.96
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5