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

• ChemBase编号: 858793
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c1-24-14-10-22(11-15-24)20(27)25(17-19-8-5-12-23-16-19)21(28)26(22)13-9-18-6-3-2-4-7-18/h2-8,12,16H,9-11,13-15,17H2,1H3
• InChIKey: IGHZGSBMRGZGMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.762566 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2951479
• LogD (pH = 7.4): 0.4927589
• Log P: 1.77202
• 摩尔折射率: 108.1537 cm^3

Provided by Chembridge

• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.75