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

• ChemBase编号: 705203
• 分子式: C18H25N3O6
• 平均质量: 379.4076
• 单一同位素质量: 379.17433554
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)CC(=O)OC
• InChI: InChI=1S/C18H25N3O6/c1-25-10-8-21-17(24)20(12-15(22)26-2)16(23)18(21)4-6-19(7-5-18)11-14-3-9-27-13-14/h3,9,13H,4-8,10-12H2,1-2H3
• InChIKey: QWMIOFBZOMYCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(furan-3-ylmethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(furan-3-ylmethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(3-furylmethyl)-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): -2.932963
• LogD (pH = 7.4): -1.1588721
• Log P: -0.30629456
• 摩尔折射率: 95.3536 cm^3
• 极化性: 37.053154 Å^3
• 极化表面积: 92.53 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: 0
• Log P: 0.72
• LOG S: -0.65
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 6