9-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 322990
• 分子式: C20H30FN5O2
• 平均质量: 391.4829032
• 单一同位素质量: 391.23835345
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)ncc(c1N(C)C)F
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C20H30FN5O2/c1-24(2)18-16(21)12-22-19(23-18)25-9-7-20(8-10-25)6-5-17(27)26(14-20)13-15-4-3-11-28-15/h12,15H,3-11,13-14H2,1-2H3
• InChIKey: UHCXPLMBRNOQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8479754
• LogD (pH = 7.4): 1.9828532
• Log P: 1.9849011
• 摩尔折射率: 107.4722 cm^3
• 极化性: 39.726936 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 2.98
• LOG S: -4.6
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4