8-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 581757
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)CC1c3c(CC1)cccc3)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c1-2-23-19(26)21-18(25)20(23)9-11-22(12-10-20)17(24)13-15-8-7-14-5-3-4-6-16(14)15/h3-6,15H,2,7-13H2,1H3,(H,21,25,26)
• InChIKey: KSGVJLWTBRFENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-1-ylacetyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.453819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2277291
• LogD (pH = 7.4): 1.2273551
• Log P: 1.2277342
• 摩尔折射率: 97.564 cm^3
• 极化性: 37.489803 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3