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

• ChemBase编号: 388888
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)C1Cc2c(C1)cccc2)CCc1ccccc1)C
• InChI: InChI=1S/C27H33N3O2/c1-20(2)30-25(31)27(29(26(30)32)15-12-21-8-4-3-5-9-21)13-16-28(17-14-27)24-18-22-10-6-7-11-23(22)19-24/h3-11,20,24H,12-19H2,1-2H3
• InChIKey: XTYUTDWNYFOLHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-3-isopropyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-3-isopropyl-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): 0.81179446
• LogD (pH = 7.4): 2.2118435
• Log P: 4.151392
• 摩尔折射率: 127.2128 cm^3
• 极化性: 49.15376 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: 3.7
• LOG S: -5.45
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4