1-(2-methoxyethyl)-8-(2-methylpropyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 852442
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O3/c1-18(2)17-23-13-10-22(11-14-23)20(26)24(21(27)25(22)15-16-28-3)12-9-19-7-5-4-6-8-19/h4-8,18H,9-17H2,1-3H3
• InChIKey: XSVVXRAISPKYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-(2-methylpropyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-(2-methylpropyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isobutyl-1-(2-methoxyethyl)-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): -0.924167
• LogD (pH = 7.4): 0.3560768
• Log P: 2.4625468
• 摩尔折射率: 110.4857 cm^3
• 极化性: 42.971462 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.38
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6