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

• ChemBase编号: 842410
• 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)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)COc2ccccc2C)CCC1=O
• InChI: InChI=1S/C21H30N2O4/c1-17-5-2-3-6-18(17)27-15-20(26)22-12-9-21(10-13-22)8-7-19(25)23(16-21)11-4-14-24/h2-3,5-6,24H,4,7-16H2,1H3
• InChIKey: SIYJIAAHEVJZBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.845396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70178956
• LogD (pH = 7.4): 0.70178986
• Log P: 0.70178986
• 摩尔折射率: 103.5824 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.06
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6