methyl 2-(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetate

• ChemBase编号: 385296
• 分子式: C25H33N3O6
• 平均质量: 471.54602
• 单一同位素质量: 471.23693579
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)CC(=O)OC
• InChI: InChI=1S/C25H33N3O6/c1-24(2,32)10-9-19-5-7-20(8-6-19)17-26-13-11-25(12-14-26)22(30)27(18-21(29)34-4)23(31)28(25)15-16-33-3/h5-8,32H,11-18H2,1-4H3
• InChIKey: XRDYQTSQTYLCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetate
• IUPAC传统名: methyl 2-(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetate
• 别名: methyl [8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• Acid pKa: 13.715977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9662216
• LogD (pH = 7.4): -0.22629641
• Log P: 0.9571058
• 摩尔折射率: 124.345 cm^3
• 极化性: 48.821907 Å^3
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.65
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 8