8-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 554355
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CC1c3c(CC1)cccc3)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H28N2O2/c1-2-22-15-21(14-20(22)25)9-11-23(12-10-21)19(24)13-17-8-7-16-5-3-4-6-18(16)17/h3-6,17H,2,7-15H2,1H3
• InChIKey: CWWNLWQBUMBBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2,3-dihydro-1H-inden-1-ylacetyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.829469
• LogD (pH = 7.4): 1.8294694
• Log P: 1.8294696
• 摩尔折射率: 98.6795 cm^3
• 极化性: 38.101917 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.18
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3