(1S,5R)-3-(trimethylpyrimidin-4-yl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 329872
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(N2C[C@@H]3C(=O)N[C@H](C2)CCC3)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1C[C@@H]2CCC[C@H](C1)C(=O)N2)C
• InChI: InChI=1S/C15H22N4O/c1-9-10(2)16-11(3)17-14(9)19-7-12-5-4-6-13(8-19)18-15(12)20/h12-13H,4-8H2,1-3H3,(H,18,20)/t12-,13+/m1/s1
• InChIKey: XQBCUMPSMWJMNP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(trimethylpyrimidin-4-yl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-(trimethylpyrimidin-4-yl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-(2,5,6-trimethylpyrimidin-4-yl)-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.090439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77795047
• LogD (pH = 7.4): 1.9491802
• Log P: 2.0390759
• 摩尔折射率: 78.9705 cm^3
• 极化性: 29.45966 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.76
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1