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

• ChemBase编号: 758567
• 分子式: C19H28FN5O2
• 平均质量: 377.4563232
• 单一同位素质量: 377.22270338
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C19H28FN5O2/c1-21-17-15(20)11-22-18(23-17)24-8-6-19(7-9-24)5-4-16(26)25(13-19)12-14-3-2-10-27-14/h11,14H,2-10,12-13H2,1H3,(H,21,22,23)
• InChIKey: RCYSELCDYSJQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(tetrahydrofuran-2-ylmethyl)-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): 1.1882873
• LogD (pH = 7.4): 1.3471439
• Log P: 1.3496352
• 摩尔折射率: 103.2374 cm^3
• 极化性: 37.897602 Å^3
• 极化表面积: 70.59 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: 2.55
• LOG S: -4.13
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4