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

• ChemBase编号: 540757
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1Cc2c(C1)cccc2)CCCc1cccnc1
• InChI: InChI=1S/C26H32N4O2/c1-2-30-25(32)29(14-6-8-20-7-5-13-27-19-20)24(31)26(30)11-15-28(16-12-26)23-17-21-9-3-4-10-22(21)18-23/h3-5,7,9-10,13,19,23H,2,6,8,11-12,14-18H2,1H3
• InChIKey: CYEXUYVEVBOJBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47033966
• LogD (pH = 7.4): 1.0208331
• Log P: 2.9617133
• 摩尔折射率: 125.2381 cm^3
• 极化性: 48.247276 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -5.04
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5