8-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 531503
• 分子式: C18H24FN5O3
• 平均质量: 377.4132632
• 单一同位素质量: 377.18631787
• SMILES: n1c(N2CCC3(C(CC(=O)N3C)C(=O)O)CC2)ncc(c1N1CCCC1)F
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ncc(c(n1)N1CCCC1)F)C
• InChI: InChI=1S/C18H24FN5O3/c1-22-14(25)10-12(16(26)27)18(22)4-8-24(9-5-18)17-20-11-13(19)15(21-17)23-6-2-3-7-23/h11-12H,2-10H2,1H3,(H,26,27)
• InChIKey: FPCDJQAUKBUYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5366218
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.99524784
• LogD (pH = 7.4): -2.4125252
• Log P: -0.49029002
• 摩尔折射率: 98.1895 cm^3
• 极化性: 35.967026 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.03
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3