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

• ChemBase编号: 449770
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cocc1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O5/c1-30-20(27)16-25-21(28)23(9-12-24(13-10-23)15-19-8-14-31-17-19)26(22(25)29)11-7-18-5-3-2-4-6-18/h2-6,8,14,17H,7,9-13,15-16H2,1H3
• InChIKey: GEMGSSXIAZQMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(furan-3-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(furan-3-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(3-furylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87285393
• LogD (pH = 7.4): 0.9012369
• Log P: 1.7538153
• 摩尔折射率: 113.6777 cm^3
• 极化性: 44.013718 Å^3
• 极化表面积: 83.3 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: 2.55
• LOG S: -3.15
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 7