9-[2-(2-methoxyethoxy)acetyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 560513
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)COCCOC)CC2)C
• Canonical SMILES: COCCOCC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H30N2O4/c1-22-16-21(14-18(20(22)25)17-6-4-3-5-7-17)8-10-23(11-9-21)19(24)15-27-13-12-26-2/h3-7,18H,8-16H2,1-2H3
• InChIKey: NROJKAFFLUDSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-methoxyethoxy)acetyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-methoxyethoxy)acetyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-methoxyethoxy)acetyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

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): 0.75730026
• LogD (pH = 7.4): 0.7573003
• Log P: 0.7573003
• 摩尔折射率: 103.5878 cm^3
• 极化性: 40.305153 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: 1.33
• LOG S: -3.07
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6