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

• ChemBase编号: 450983
• 分子式: C21H26F3N3O5
• 平均质量: 457.4434496
• 单一同位素质量: 457.18245561
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(C(F)(F)F)ccc1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)C(F)(F)F)CC(=O)OC
• InChI: InChI=1S/C21H26F3N3O5/c1-31-11-10-27-19(30)26(14-17(28)32-2)18(29)20(27)6-8-25(9-7-20)13-15-4-3-5-16(12-15)21(22,23)24/h3-5,12H,6-11,13-14H2,1-2H3
• InChIKey: YQCAOXYKPLBTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl {1-(2-methoxyethyl)-2,4-dioxo-8-[3-(trifluoromethyl)benzyl]-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): -0.88479763
• LogD (pH = 7.4): 0.85473126
• Log P: 1.4313084
• 摩尔折射率: 108.8139 cm^3
• 极化性: 41.310654 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.22
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6