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

• ChemBase编号: 382983
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CC(=O)N
• InChI: InChI=1S/C20H25N5O3/c1-2-25-19(28)24(13-17(21)26)18(27)20(25)7-9-23(10-8-20)12-15-11-14-5-3-4-6-16(14)22-15/h3-6,11,22H,2,7-10,12-13H2,1H3,(H2,21,26)
• InChIKey: IYJBPPCWEMZIOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.784604
• LogD (pH = 7.4): -1.0217104
• Log P: 0.023169823
• 摩尔折射率: 104.5624 cm^3
• 极化性: 41.322662 Å^3
• 极化表面积: 102.74 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.28
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 4