8-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 724208
• 分子式: C20H25FN6O
• 平均质量: 384.4505032
• 单一同位素质量: 384.20738767
• SMILES: n1c(N2CC3(CN(C(=O)CC3)Cc3ccncc3)CCC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H25FN6O/c1-22-18-16(21)11-24-19(25-18)26-10-2-6-20(13-26)7-3-17(28)27(14-20)12-15-4-8-23-9-5-15/h4-5,8-9,11H,2-3,6-7,10,12-14H2,1H3,(H,22,24,25)
• InChIKey: ILWZVRHKOVRFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.694859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3244576
• LogD (pH = 7.4): 1.5896742
• Log P: 1.5937544
• 摩尔折射率: 107.2844 cm^3
• 极化性: 39.219944 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.11
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4