1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-(2-methylphenoxy)ethan-1-one

• ChemBase编号: 468360
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)COc2c(C)cccc2)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)COc1ccccc1C
• InChI: InChI=1S/C17H24N2O4/c1-14-4-2-3-5-15(14)22-10-16(20)19-7-9-23-17(12-19)11-18-6-8-21-13-17/h2-5,18H,6-13H2,1H3
• InChIKey: QEOYLUYNVZHXKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-(2-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-(2-methylphenoxy)ethanone
• 别名: 4-[(2-methylphenoxy)acetyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 16.537075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3952827
• LogD (pH = 7.4): -0.90416497
• Log P: 0.62952024
• 摩尔折射率: 85.6958 cm^3
• 极化性: 33.867092 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.58
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3