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

• ChemBase编号: 662375
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)C1Cc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C26H31N3O2/c1-2-28-24(30)26(29(25(28)31)15-12-20-8-4-3-5-9-20)13-16-27(17-14-26)23-18-21-10-6-7-11-22(21)19-23/h3-11,23H,2,12-19H2,1H3
• InChIKey: VMZMNRDQHSVTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-3-ethyl-1-(2-phenylethyl)-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): 0.39521942
• LogD (pH = 7.4): 1.7952683
• Log P: 3.734817
• 摩尔折射率: 122.794 cm^3
• 极化性: 47.3101 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.11
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4