8-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 662707
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(cn1)F)CCC2)Cc1cnccc1
• Canonical SMILES: Fc1cnc(nc1)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C19H22FN5O/c20-16-10-22-18(23-11-16)24-8-2-5-19(13-24)6-4-17(26)25(14-19)12-15-3-1-7-21-9-15/h1,3,7,9-11H,2,4-6,8,12-14H2
• InChIKey: GAMRKQYZAKMHQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-fluoro-2-pyrimidinyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4542247
• LogD (pH = 7.4): 1.5255089
• Log P: 1.5265188
• 摩尔折射率: 96.7771 cm^3
• 极化性: 36.23454 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.23
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3