8-(3,5-difluoropyridine-2-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 835828
• 分子式: C16H19F2N3O2
• 平均质量: 323.3377664
• 单一同位素质量: 323.1445333
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)ncc(cc1F)F
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C16H19F2N3O2/c1-2-20-10-16(8-13(20)22)3-5-21(6-4-16)15(23)14-12(18)7-11(17)9-19-14/h7,9H,2-6,8,10H2,1H3
• InChIKey: FRMBVGUCMUJYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,5-difluoropyridine-2-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3,5-difluoropyridine-2-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3,5-difluoropyridin-2-yl)carbonyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5216024
• LogD (pH = 7.4): 0.52160263
• Log P: 0.52160263
• 摩尔折射率: 80.1434 cm^3
• 极化性: 29.941923 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.81
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2