3-ethyl-8-(2-fluoro-6-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 435824
• 分子式: C17H21FN2O4
• 平均质量: 336.3580432
• 单一同位素质量: 336.14853538
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(F)cccc1OC)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1c(F)cccc1OC
• InChI: InChI=1S/C17H21FN2O4/c1-3-19-11-17(24-16(19)22)7-9-20(10-8-17)15(21)14-12(18)5-4-6-13(14)23-2/h4-6H,3,7-11H2,1-2H3
• InChIKey: BCRMINZQEHJDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(2-fluoro-6-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(2-fluoro-6-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-(2-fluoro-6-methoxybenzoyl)-1-oxa-3,8-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): 1.2383122
• LogD (pH = 7.4): 1.2383122
• Log P: 1.2383122
• 摩尔折射率: 85.6245 cm^3
• 极化性: 32.480072 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.64
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3