8-(2,3-dihydro-1H-indene-1-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 628857
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C20H26N2O2/c1-2-21-14-20(13-18(21)23)9-11-22(12-10-20)19(24)17-8-7-15-5-3-4-6-16(15)17/h3-6,17H,2,7-14H2,1H3
• InChIKey: MMORYSFSSTZHAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-indene-1-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2,3-dihydro-1H-indene-1-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2,3-dihydro-1H-inden-1-ylcarbonyl)-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): 1.6408676
• LogD (pH = 7.4): 1.6408681
• Log P: 1.6408681
• 摩尔折射率: 94.1044 cm^3
• 极化性: 36.334557 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2