2-[8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 747606
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CC(=O)N)C
• InChI: InChI=1S/C23H31N5O3/c1-16(2)7-10-28-22(31)27(15-20(24)29)21(30)23(28)8-11-26(12-9-23)14-18-13-17-5-3-4-6-19(17)25-18/h3-6,13,16,25H,7-12,14-15H2,1-2H3,(H2,24,29)
• InChIKey: YQTVYWFFWJEOMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-(1H-indol-2-ylmethyl)-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: 15.482775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5304939
• LogD (pH = 7.4): 0.23239991
• Log P: 1.27728
• 摩尔折射率: 118.236 cm^3
• 极化性: 46.843903 Å^3
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.2
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 6