3-ethyl-8-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 489803
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: C1(C(=O)N2CCC3(OC(=O)N(C3)CC)CC2)(CC1)c1c(F)cccc1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C19H23FN2O3/c1-2-21-13-18(25-17(21)24)9-11-22(12-10-18)16(23)19(7-8-19)14-5-3-4-6-15(14)20/h3-6H,2,7-13H2,1H3
• InChIKey: QSZYWASZWTZPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0114236
• LogD (pH = 7.4): 2.0114236
• Log P: 2.0114236
• 摩尔折射率: 90.486 cm^3
• 极化性: 34.90334 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3