2-(2-methoxyethyl)-9-[2-(3-methylphenoxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 549178
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COc1cc(ccc1)C)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)COc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C21H30N2O4/c1-17-4-3-5-18(14-17)27-15-20(25)22-10-8-21(9-11-22)7-6-19(24)23(16-21)12-13-26-2/h3-5,14H,6-13,15-16H2,1-2H3
• InChIKey: OBVJEQGCVWSMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-[2-(3-methylphenoxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-[2-(3-methylphenoxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-[(3-methylphenoxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.586313
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2849565
• LogD (pH = 7.4): 1.2849566
• Log P: 1.2849566
• 摩尔折射率: 103.4682 cm^3
• 极化性: 40.216427 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: 1.74
• LOG S: -3.42
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6