8-(4-fluorobenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 357134
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(cc1)F)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN2O3/c1-3-4-14(2)22-13-19(25-18(22)24)9-11-21(12-10-19)17(23)15-5-7-16(20)8-6-15/h5-8,14H,3-4,9-13H2,1-2H3
• InChIKey: MMAMDNWRQXCOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-fluorobenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-fluorobenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4-fluorobenzoyl)-3-(1-methylbutyl)-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): 2.7796495
• LogD (pH = 7.4): 2.7796495
• Log P: 2.7796495
• 摩尔折射率: 92.7051 cm^3
• 极化性: 35.411205 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.17
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4