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

• ChemBase编号: 595382
• 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)COc1c(C)cccc1)CC2)CC(O)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)COc2ccccc2C)CCC1=O)O
• InChI: InChI=1S/C21H30N2O4/c1-16-5-3-4-6-18(16)27-14-20(26)22-11-9-21(10-12-22)8-7-19(25)23(15-21)13-17(2)24/h3-6,17,24H,7-15H2,1-2H3
• InChIKey: NPFVHBGIFFJPIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.248212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0584048
• LogD (pH = 7.4): 1.0584052
• Log P: 1.0584052
• 摩尔折射率: 103.1358 cm^3
• 极化性: 40.1459 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.17
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5