2-{8-[3-(5-methylfuran-2-yl)butyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 817801
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)CCC(c1ccc(o1)C)C)CCc1ccccc1
• InChI: InChI=1S/C26H34N4O4/c1-19(22-9-8-20(2)34-22)10-14-28-16-12-26(13-17-28)24(32)29(18-23(27)31)25(33)30(26)15-11-21-6-4-3-5-7-21/h3-9,19H,10-18H2,1-2H3,(H2,27,31)
• InChIKey: OBSGCIVEYRQMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[3-(5-methylfuran-2-yl)butyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[3-(5-methylfuran-2-yl)butyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-[3-(5-methyl-2-furyl)butyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.751903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3724607
• LogD (pH = 7.4): 0.18608391
• Log P: 1.8628362
• 摩尔折射率: 129.7396 cm^3
• 极化性: 49.80984 Å^3
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.02
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 9