4-(2,3-dihydro-1H-inden-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 743728
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C2Cc3c(C2)cccc3)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O/c1-3-23-11-10-21(9-8-20(23)25)16-24(13-12-22(21)2)19-14-17-6-4-5-7-18(17)15-19/h4-7,19H,3,8-16H2,1-2H3
• InChIKey: QLPGDIIEWLPZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3300794
• LogD (pH = 7.4): 0.06682901
• Log P: 2.0229242
• 摩尔折射率: 102.745 cm^3
• 极化性: 39.883007 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.87
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2