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

• ChemBase编号: 345061
• 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)CC(C)C)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-4-24-21(27)25(19-13-17-7-5-6-8-18(17)14-19)20(26)22(24)9-11-23(12-10-22)15-16(2)3/h5-8,16,19H,4,9-15H2,1-3H3
• InChIKey: BZUHRYAWIQQIHR-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-(2-methylpropyl)-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-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-isobutyl-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): -0.4207282
• LogD (pH = 7.4): 0.85951483
• Log P: 2.965986
• 摩尔折射率: 107.1706 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: 2.75
• LOG S: -4.27
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2