7-[2-(2-ethylphenoxy)ethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 595269
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(=O)N(CC2(O1)CN(CCOc1c(CC)cccc1)CCC2)C
• Canonical SMILES: CCc1ccccc1OCCN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H26N2O3/c1-3-15-7-4-5-8-16(15)22-12-11-20-10-6-9-18(14-20)13-19(2)17(21)23-18/h4-5,7-8H,3,6,9-14H2,1-2H3
• InChIKey: FSDSOQCDYMCJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2-ethylphenoxy)ethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-(2-ethylphenoxy)ethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[2-(2-ethylphenoxy)ethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2149524
• LogD (pH = 7.4): 1.9889097
• Log P: 2.8748474
• 摩尔折射率: 89.2282 cm^3
• 极化性: 34.997715 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.21
• LOG S: -3.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5