8-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 391755
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(nc(cc1N1CCC2(CC(=O)NC2)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C18H27N5O/c1-2-14-11-15(21-17(20-14)23-7-3-4-8-23)22-9-5-18(6-10-22)12-16(24)19-13-18/h11H,2-10,12-13H2,1H3,(H,19,24)
• InChIKey: GMXKUQXBCGZQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.87693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33020836
• LogD (pH = 7.4): 1.6554692
• Log P: 1.9930688
• 摩尔折射率: 96.2628 cm^3
• 极化性: 35.54801 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: 2.02
• LOG S: -3.33
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3