9-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 593627
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nc(N2CCC3(C(=O)NCCN3C)CC2)cc(n1)N)N1CCCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCCC1)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C17H27N7O/c1-22-11-6-19-15(25)17(22)4-9-23(10-5-17)14-12-13(18)20-16(21-14)24-7-2-3-8-24/h12H,2-11H2,1H3,(H,19,25)(H2,18,20,21)
• InChIKey: OFUYEDOJVQYNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.61826
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8819125
• LogD (pH = 7.4): 0.49162734
• Log P: 0.6885409
• 摩尔折射率: 100.7193 cm^3
• 极化性: 36.463352 Å^3
• 极化表面积: 90.62 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.41
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 2