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

• ChemBase编号: 706673
• 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(c1c(F)cncc1)CCC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)c1ccncc1F
• InChI: InChI=1S/C20H23FN4O/c21-17-12-22-10-6-18(17)24-11-3-7-20(14-24)8-5-19(26)25(15-20)13-16-4-1-2-9-23-16/h1-2,4,6,9-10,12H,3,5,7-8,11,13-15H2
• InChIKey: NGCRJROLDHTDKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-fluoropyridin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-fluoropyridin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-fluoropyridin-4-yl)-2-(pyridin-2-ylmethyl)-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): 0.939953
• LogD (pH = 7.4): 1.600299
• Log P: 1.6350425
• 摩尔折射率: 97.4877 cm^3
• 极化性: 37.09547 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: 1.66
• LOG S: -1.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3