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

• ChemBase编号: 844726
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H32N4O2/c1-3-31-27(34)32(23-16-20-8-4-5-9-21(20)17-23)26(33)28(31)12-14-30(15-13-28)19-22-18-29(2)25-11-7-6-10-24(22)25/h4-11,18,23H,3,12-17,19H2,1-2H3
• InChIKey: LFAOWZNQSRUUCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47190848
• LogD (pH = 7.4): 1.9496163
• Log P: 3.768594
• 摩尔折射率: 134.0222 cm^3
• 极化性: 52.597584 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -6.19
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 3