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

• ChemBase编号: 719732
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(CC)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-4-16(3)23-12-10-22(11-13-23)20(26)25(21(27)24(22)5-2)19-14-17-8-6-7-9-18(17)15-19/h6-9,16,19H,4-5,10-15H2,1-3H3
• InChIKey: OGWFRXQAEKREQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-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-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-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): -0.3522503
• LogD (pH = 7.4): 0.976486
• Log P: 3.0175881
• 摩尔折射率: 107.1178 cm^3
• 极化性: 41.54658 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.93
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2