8-(4-phenylbutan-2-yl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 445554
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1ccccc1)C)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: CC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C31H36N4O2/c1-25(14-15-26-9-4-2-5-10-26)33-21-17-31(18-22-33)29(36)34(24-28-13-8-19-32-23-28)30(37)35(31)20-16-27-11-6-3-7-12-27/h2-13,19,23,25H,14-18,20-22,24H2,1H3
• InChIKey: BTMRELREASHYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-phenylbutan-2-yl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(4-phenylbutan-2-yl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-methyl-3-phenylpropyl)-1-(2-phenylethyl)-3-(3-pyridinylmethyl)-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): 1.1769289
• LogD (pH = 7.4): 2.492087
• Log P: 4.646298
• 摩尔折射率: 146.5411 cm^3
• 极化性: 56.821877 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.39
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9