8-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 657397
• 分子式: C16H22FN5O
• 平均质量: 319.3771832
• 单一同位素质量: 319.18083857
• SMILES: n1c(N2CCC3(CC(=O)NC3)CC2)ncc(c1N1CCCC1)F
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C16H22FN5O/c17-12-10-18-15(20-14(12)21-5-1-2-6-21)22-7-3-16(4-8-22)9-13(23)19-11-16/h10H,1-9,11H2,(H,19,23)
• InChIKey: HSDHNOZTAFJWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.134648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1802642
• LogD (pH = 7.4): 1.3020471
• Log P: 1.3038647
• 摩尔折射率: 87.2608 cm^3
• 极化性: 31.675941 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.52
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2