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

• ChemBase编号: 501054
• 分子式: C16H27N3O5
• 平均质量: 341.40268
• 单一同位素质量: 341.19507098
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)CC(=O)OC
• InChI: InChI=1S/C16H27N3O5/c1-12(2)17-7-5-16(6-8-17)14(21)18(11-13(20)24-4)15(22)19(16)9-10-23-3/h12H,5-11H2,1-4H3
• InChIKey: XFQBHVLTJWTOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-isopropyl-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-isopropyl-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): -3.6607392
• LogD (pH = 7.4): -2.1353679
• Log P: -0.3976302
• 摩尔折射率: 87.395 cm^3
• 极化性: 34.24039 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.43
• LOG S: -0.8
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4