1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 834479
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)COCCOC)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: COCCOCC(=O)N1CCC2(CC1)CN(CC)CC(C2)c1ccccc1
• InChI: InChI=1S/C22H34N2O3/c1-3-23-16-20(19-7-5-4-6-8-19)15-22(18-23)9-11-24(12-10-22)21(25)17-27-14-13-26-2/h4-8,20H,3,9-18H2,1-2H3
• InChIKey: ABKJSQGSEOMZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(2-methoxyethoxy)ethanone
• 别名: 2-ethyl-9-[(2-methoxyethoxy)acetyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.819633
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5205121
• LogD (pH = 7.4): -0.3160439
• Log P: 1.887995
• 摩尔折射率: 108.608 cm^3
• 极化性: 42.376667 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.39
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7