8-[2-(2-methoxyethoxy)acetyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 559059
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)COCCOC)CC2)C
• Canonical SMILES: COCCOCC(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C20H28N2O4/c1-21-19(24)17(16-6-4-3-5-7-16)14-20(21)8-10-22(11-9-20)18(23)15-26-13-12-25-2/h3-7,17H,8-15H2,1-2H3
• InChIKey: HMINFFZMAIRRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-methoxyethoxy)acetyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(2-methoxyethoxy)acetyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-methoxyethoxy)acetyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 19.818756
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27722907
• LogD (pH = 7.4): 0.27722913
• Log P: 0.27722916
• 摩尔折射率: 98.9329 cm^3
• 极化性: 38.46763 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.74
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6