2-(8-{[2-(furan-2-yl)phenyl]methyl}-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide

• ChemBase编号: 708811
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c3occc3)cccc1)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1c1ccco1)CC(=O)N)C
• InChI: InChI=1S/C25H32N4O4/c1-18(2)9-12-29-24(32)28(17-22(26)30)23(31)25(29)10-13-27(14-11-25)16-19-6-3-4-7-20(19)21-8-5-15-33-21/h3-8,15,18H,9-14,16-17H2,1-2H3,(H2,26,30)
• InChIKey: NPTUEXFGDVUMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-{[2-(furan-2-yl)phenyl]methyl}-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• IUPAC传统名: 2-(8-{[2-(furan-2-yl)phenyl]methyl}-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• 别名: 2-[8-[2-(2-furyl)benzyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.894651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1822613
• LogD (pH = 7.4): 0.45442772
• Log P: 1.9659889
• 摩尔折射率: 124.7991 cm^3
• 极化性: 49.459026 Å^3

Provided by Chembridge

• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.42