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

• ChemBase编号: 580037
• 分子式: C17H29N3O5
• 平均质量: 355.42926
• 单一同位素质量: 355.21072104
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)CC(=O)OC
• InChI: InChI=1S/C17H29N3O5/c1-13(2)11-18-7-5-17(6-8-18)15(22)19(12-14(21)25-4)16(23)20(17)9-10-24-3/h13H,5-12H2,1-4H3
• InChIKey: TXYVCPKQJDVJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-8-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[1-(2-methoxyethyl)-8-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-isobutyl-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): -3.3134239
• LogD (pH = 7.4): -2.03318
• Log P: 0.07328997
• 摩尔折射率: 91.9718 cm^3
• 极化性: 36.068935 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: 1.05
• LOG S: -1.21
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5