2-ethyl-8-[2-(4-ethylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 518771
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)Cc2ccc(cc2)CC)CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCc1ccc(cc1)CC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC
• InChI: InChI=1S/C21H30N2O2/c1-3-17-6-8-18(9-7-17)14-20(25)23-13-5-11-21(16-23)12-10-19(24)22(4-2)15-21/h6-9H,3-5,10-16H2,1-2H3
• InChIKey: DDGKUMCOAYITDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(4-ethylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(4-ethylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(4-ethylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.606652
• LogD (pH = 7.4): 2.6066525
• Log P: 2.6066525
• 摩尔折射率: 100.3801 cm^3
• 极化性: 38.830822 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.51
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4