methyl 2-[8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 486622
• 分子式: C18H31N3O5
• 平均质量: 369.45584
• 单一同位素质量: 369.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)CC(=O)OC
• InChI: InChI=1S/C18H31N3O5/c1-17(2,3)13-19-8-6-18(7-9-19)15(23)20(12-14(22)26-5)16(24)21(18)10-11-25-4/h6-13H2,1-5H3
• InChIKey: OXWTZAFVFKYHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9003956
• LogD (pH = 7.4): -1.5268255
• Log P: 0.45129082
• 摩尔折射率: 96.3699 cm^3
• 极化性: 37.89896 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.37
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6