2-ethyl-9-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 729104
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCC1=O)CCN(CC2)C(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C19H23FN4O2/c1-2-22-13-19(7-6-15(22)25)8-11-23(12-9-19)18(26)16-17(20)24-10-4-3-5-14(24)21-16/h3-5,10H,2,6-9,11-13H2,1H3
• InChIKey: HLKIOEGXCACYMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.716137
• LogD (pH = 7.4): 0.71620864
• Log P: 0.71620953
• 摩尔折射率: 96.5178 cm^3
• 极化性: 35.86127 Å^3
• 极化表面积: 57.92 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: 0.59
• LOG S: -2.32
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2