4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 742127
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CC2(N(CC1)C)CCNCC2
• Canonical SMILES: CN1CCN(CC21CCNCC2)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C18H24FN5O/c1-13-4-3-5-14-21-15(16(19)24(13)14)17(25)23-11-10-22(2)18(12-23)6-8-20-9-7-18/h3-5,20H,6-12H2,1-2H3
• InChIKey: LDBQCRRYVQYLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6410203
• LogD (pH = 7.4): -2.3579605
• Log P: 0.089066066
• 摩尔折射率: 95.8529 cm^3
• 极化性: 35.745724 Å^3
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.39
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 1