3-methyl-1-(2-methylpropyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 324599
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C1CCOCC1)C)C
• InChI: InChI=1S/C17H29N3O3/c1-13(2)12-20-16(22)18(3)15(21)17(20)6-8-19(9-7-17)14-4-10-23-11-5-14/h13-14H,4-12H2,1-3H3
• InChIKey: PLHYJLSYQAVGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-methyl-8-(tetrahydro-2H-pyran-4-yl)-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): -2.9200723
• LogD (pH = 7.4): -1.6128491
• Log P: 0.45757422
• 摩尔折射率: 88.5501 cm^3
• 极化性: 34.51325 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -1.29
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2