2-{1-ethyl-8-[(1-methyl-1H-indol-3-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 641865
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)CC(=O)N
• InChI: InChI=1S/C21H27N5O3/c1-3-26-20(29)25(14-18(22)27)19(28)21(26)8-10-24(11-9-21)13-15-12-23(2)17-7-5-4-6-16(15)17/h4-7,12H,3,8-11,13-14H2,1-2H3,(H2,22,27)
• InChIKey: AYLKWVRJZDLLRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-8-[(1-methyl-1H-indol-3-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{1-ethyl-8-[(1-methylindol-3-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-{1-ethyl-8-[(1-methyl-1H-indol-3-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.7703495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9698408
• LogD (pH = 7.4): -1.4921327
• Log P: 0.32684475
• 摩尔折射率: 109.5816 cm^3
• 极化性: 43.082195 Å^3
• 极化表面积: 91.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.6
• 极化表面积: 91.88 Å^2
• 可自由旋转的化学键: 4