9-(3-fluoropyridine-4-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 663443
• 分子式: C15H19FN4O2
• 平均质量: 306.3353632
• 单一同位素质量: 306.14920409
• SMILES: C(=O)(c1c(F)cncc1)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1ccncc1F
• InChI: InChI=1S/C15H19FN4O2/c1-19-9-6-18-14(22)15(19)3-7-20(8-4-15)13(21)11-2-5-17-10-12(11)16/h2,5,10H,3-4,6-9H2,1H3,(H,18,22)
• InChIKey: MXVYWKXKESIGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-fluoropyridine-4-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(3-fluoropyridine-4-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(3-fluoroisonicotinoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 12.968989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.012544
• LogD (pH = 7.4): -0.8983007
• Log P: -0.82558715
• 摩尔折射率: 79.3147 cm^3
• 极化性: 29.867527 Å^3
• 极化表面积: 65.54 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: -2.12
• LOG S: -0.93
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1