2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 770465
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(C(=O)N2CCCC2)nc(Oc2c(cc(CN3CCCC3)cc2)F)cnc1
• Canonical SMILES: Fc1cc(ccc1Oc1cncc(n1)C(=O)N1CCCC1)CN1CCCC1
• InChI: InChI=1S/C20H23FN4O2/c21-16-11-15(14-24-7-1-2-8-24)5-6-18(16)27-19-13-22-12-17(23-19)20(26)25-9-3-4-10-25/h5-6,11-13H,1-4,7-10,14H2
• InChIKey: UXZIDKQGGQMQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(pyrrolidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35340807
• LogD (pH = 7.4): 1.4188958
• Log P: 2.212182
• 摩尔折射率: 100.6394 cm^3
• 极化性: 38.034626 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.09
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5