1-ethyl-3-methyl-8-({4-[methyl(phenyl)amino]phenyl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 512619
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C)C
• InChI: InChI=1S/C24H30N4O2/c1-4-28-23(30)26(3)22(29)24(28)14-16-27(17-15-24)18-19-10-12-21(13-11-19)25(2)20-8-6-5-7-9-20/h5-13H,4,14-18H2,1-3H3
• InChIKey: HHAHBXFVNFLYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-8-({4-[methyl(phenyl)amino]phenyl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-methyl-8-({4-[methyl(phenyl)amino]phenyl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-methyl-8-{4-[methyl(phenyl)amino]benzyl}-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): -0.056044087
• LogD (pH = 7.4): 1.636928
• Log P: 2.9969678
• 摩尔折射率: 119.0745 cm^3
• 极化性: 45.641987 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.58
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4