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

• ChemBase编号: 343886
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)C)C)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)C)C)Cc1ccccn1)C
• InChI: InChI=1S/C26H34N4O2/c1-19(2)16-30-25(32)29(18-23-7-5-6-12-27-23)24(31)26(30)10-13-28(14-11-26)17-22-9-8-20(3)21(4)15-22/h5-9,12,15,19H,10-11,13-14,16-18H2,1-4H3
• InChIKey: OCERPJODOBPLNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-dimethylphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,4-dimethylphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,4-dimethylbenzyl)-1-isobutyl-3-(2-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): 0.6767657
• LogD (pH = 7.4): 2.334697
• Log P: 3.8359766
• 摩尔折射率: 126.7031 cm^3
• 极化性: 48.97517 Å^3
• 极化表面积: 56.75 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: 3.5
• LOG S: -4.76
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5