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

• ChemBase编号: 846063
• 分子式: C20H27N3O6
• 平均质量: 405.44488
• 单一同位素质量: 405.1899856
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)CC(=O)OC
• InChI: InChI=1S/C20H27N3O6/c1-28-11-10-23-19(27)22(14-17(25)29-2)18(26)20(23)6-8-21(9-7-20)13-15-4-3-5-16(24)12-15/h3-5,12,24H,6-11,13-14H2,1-2H3
• InChIKey: JLXFGMQFOSICHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(3-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[(3-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-(3-hydroxybenzyl)-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: 9.453719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3995087
• LogD (pH = 7.4): -0.63085896
• Log P: 0.03793827
• 摩尔折射率: 104.8211 cm^3
• 极化性: 40.74293 Å^3
• 极化表面积: 99.62 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: 7
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.42
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 6