4-(5-fluoropyridin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 462628
• 分子式: C15H21FN4O
• 平均质量: 292.3518432
• 单一同位素质量: 292.16993953
• SMILES: N1(c2ncc(cc2)F)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1ccc(cn1)F
• InChI: InChI=1S/C15H21FN4O/c1-19-8-9-20(13-3-2-12(16)10-18-13)11-15(19)5-4-14(21)17-7-6-15/h2-3,10H,4-9,11H2,1H3,(H,17,21)
• InChIKey: QLQAILBNESCHPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoropyridin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-fluoropyridin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(5-fluoro-2-pyridinyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.727835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0829308
• LogD (pH = 7.4): -0.32194558
• Log P: 0.74025756
• 摩尔折射率: 79.6238 cm^3
• 极化性: 29.953932 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.76
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 1