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

• ChemBase编号: 518536
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)C)CCc1ccccc1
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCC2(CC1)C(=O)N(C(=O)N2C)CCc1ccccc1
• InChI: InChI=1S/C30H34N4O2/c1-31(26-11-7-4-8-12-26)27-15-13-25(14-16-27)23-33-21-18-30(19-22-33)28(35)34(29(36)32(30)2)20-17-24-9-5-3-6-10-24/h3-16H,17-23H2,1-2H3
• InChIKey: CGVWBYUSJUGVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-({4-[methyl(phenyl)amino]phenyl}methyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-({4-[methyl(phenyl)amino]phenyl}methyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-{4-[methyl(phenyl)amino]benzyl}-3-(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): 1.5691797
• LogD (pH = 7.4): 3.2463014
• Log P: 4.653294
• 摩尔折射率: 143.6935 cm^3
• 极化性: 55.251865 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 4.86
• LOG S: -6.68
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 7