2-[4-(3-fluoropyridin-2-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid

• ChemBase编号: 635034
• 分子式: C17H23FN4O3
• 平均质量: 350.3879232
• 单一同位素质量: 350.17541884
• SMILES: N1(c2ncccc2F)CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)c1ncccc1F
• InChI: InChI=1S/C17H23FN4O3/c1-20-9-10-22(16-13(18)3-2-7-19-16)12-17(20)5-4-14(23)21(8-6-17)11-15(24)25/h2-3,7H,4-6,8-12H2,1H3,(H,24,25)
• InChIKey: BDSGKSQWOCRANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-fluoropyridin-2-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• IUPAC传统名: [4-(3-fluoropyridin-2-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• 别名: [4-(3-fluoro-2-pyridinyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5161986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2853436
• LogD (pH = 7.4): -2.4008982
• Log P: -2.2866833
• 摩尔折射率: 90.6051 cm^3
• 极化性: 34.2289 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.7
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3