9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 744566
• 分子式: C21H27FN6O
• 平均质量: 398.4770832
• 单一同位素质量: 398.22303773
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCc3ncccc3)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H27FN6O/c1-23-19-17(22)14-25-20(26-19)27-12-8-21(9-13-27)7-5-18(29)28(15-21)11-6-16-4-2-3-10-24-16/h2-4,10,14H,5-9,11-13,15H2,1H3,(H,23,25,26)
• InChIKey: XZWRDCHQPBGOTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.695791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5510108
• LogD (pH = 7.4): 1.7532557
• Log P: 1.7563316
• 摩尔折射率: 111.6156 cm^3
• 极化性: 41.056004 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.57
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5