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

• ChemBase编号: 339570
• 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)Cc1ccc(cc1)C)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C)CC
• InChI: InChI=1S/C25H31N3O3/c1-4-28-24(30)27(18-21-6-5-7-22(16-21)31-3)23(29)25(28)12-14-26(15-13-25)17-20-10-8-19(2)9-11-20/h5-11,16H,4,12-15,17-18H2,1-3H3
• InChIKey: AHKFICBEVIZEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-(4-methylbenzyl)-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): 0.33432537
• LogD (pH = 7.4): 2.0140347
• Log P: 3.4135892
• 摩尔折射率: 121.8086 cm^3
• 极化性: 46.941685 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 3.54
• LOG S: -4.16
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4