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

• ChemBase编号: 483945
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Oc2ccccc2)ccc1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)Oc1ccccc1)CC(=O)OC
• InChI: InChI=1S/C26H31N3O6/c1-33-16-15-29-25(32)28(19-23(30)34-2)24(31)26(29)11-13-27(14-12-26)18-20-7-6-10-22(17-20)35-21-8-4-3-5-9-21/h3-10,17H,11-16,18-19H2,1-2H3
• InChIKey: IHSBWHMMTKJTOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-[(3-phenoxyphenyl)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-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [1-(2-methoxyethyl)-2,4-dioxo-8-(3-phenoxybenzyl)-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): -0.7413481
• LogD (pH = 7.4): 1.0232275
• Log P: 2.0537472
• 摩尔折射率: 129.081 cm^3
• 极化性: 50.40757 Å^3
• 极化表面积: 88.62 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: 0
• Log P: 3.65
• LOG S: -3.28
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 8