2-[2-(2,3-dimethylphenoxy)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 677185
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)COc2c(c(ccc2)C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C21H30N2O4/c1-16-6-4-7-18(17(16)2)27-14-19(24)23-11-9-21(15-23)8-5-10-22(20(21)25)12-13-26-3/h4,6-7H,5,8-15H2,1-3H3
• InChIKey: HXWBZOVVTQYBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3-dimethylphenoxy)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(2,3-dimethylphenoxy)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2,3-dimethylphenoxy)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.576254
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8657434
• LogD (pH = 7.4): 1.8657436
• Log P: 1.8657436
• 摩尔折射率: 103.9602 cm^3
• 极化性: 40.1414 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: 2.07
• LOG S: -3.7
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6