8-(3-fluoropyridin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 434548
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncccc1F)CCC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)c1ncccc1F
• InChI: InChI=1S/C20H23FN4O/c21-17-3-1-9-23-19(17)24-12-2-7-20(14-24)8-4-18(26)25(15-20)13-16-5-10-22-11-6-16/h1,3,5-6,9-11H,2,4,7-8,12-15H2
• InChIKey: WMINJUKJMPYHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-fluoropyridin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-fluoropyridin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-fluoro-2-pyridinyl)-2-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0215127
• LogD (pH = 7.4): 2.1461914
• Log P: 2.1480281
• 摩尔折射率: 98.3234 cm^3
• 极化性: 37.098743 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.96
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3