(1S,6R)-3-(2,6-dimethylpyrimidine-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 659669
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C14H20N4O/c1-9-7-13(16-10(2)15-9)14(19)18-6-5-11-3-4-12(8-18)17-11/h7,11-12,17H,3-6,8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: POPQJRAUYUJIKE-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-(2,6-dimethylpyrimidine-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-(2,6-dimethylpyrimidine-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9812353
• LogD (pH = 7.4): -2.6075337
• Log P: 0.38034588
• 摩尔折射率: 72.9402 cm^3
• 极化性: 27.875751 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.31
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1