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

• ChemBase编号: 314739
• 分子式: C24H36N4O5
• 平均质量: 460.56644
• 单一同位素质量: 460.26857027
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)OCC)CCC(C)C)CC(=O)N
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC(=O)N
• InChI: InChI=1S/C24H36N4O5/c1-5-33-20-14-18(6-7-19(20)32-4)15-26-12-9-24(10-13-26)22(30)27(16-21(25)29)23(31)28(24)11-8-17(2)3/h6-7,14,17H,5,8-13,15-16H2,1-4H3,(H2,25,29)
• InChIKey: XEZIOUASDPQCEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.920788
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.334766
• LogD (pH = 7.4): 0.4393657
• Log P: 1.2999823
• 摩尔折射率: 124.947 cm^3
• 极化性: 48.557384 Å^3
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.12
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 6