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

• ChemBase编号: 640231
• 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)Cc1ncccc1
• Canonical SMILES: Fc1cnc(nc1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H22FN5O/c20-15-10-22-18(23-11-15)24-9-3-6-19(13-24)7-5-17(26)25(14-19)12-16-4-1-2-8-21-16/h1-2,4,8,10-11H,3,5-7,9,12-14H2
• InChIKey: GWWFFZVDJPERTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-fluoro-2-pyrimidinyl)-2-(2-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): 1.5902847
• LogD (pH = 7.4): 1.6077628
• Log P: 1.6079906
• 摩尔折射率: 96.2549 cm^3
• 极化性: 36.235363 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