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

• ChemBase编号: 572473
• 分子式: C17H24FN5O
• 平均质量: 333.4037632
• 单一同位素质量: 333.19648863
• SMILES: n1c(N2CC3(CN(C(=O)CC3)C3CC3)CCC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C17H24FN5O/c1-19-15-13(18)9-20-16(21-15)22-8-2-6-17(10-22)7-5-14(24)23(11-17)12-3-4-12/h9,12H,2-8,10-11H2,1H3,(H,19,20,21)
• InChIKey: KNELVSWSYVPMHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.694859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.392825
• LogD (pH = 7.4): 1.5500578
• Log P: 1.5525182
• 摩尔折射率: 92.0399 cm^3
• 极化性: 33.505363 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.22
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3