(1R,5R)-6-(1H-imidazol-2-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 375626
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3ncc[nH]3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C16H20N6O/c23-16(14-7-17-3-4-18-14)22-9-12-1-2-13(10-22)21(8-12)11-15-19-5-6-20-15/h3-7,12-13H,1-2,8-11H2,(H,19,20)/t12-,13-/m1/s1
• InChIKey: ZNXYGOBUQDDUTL-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1H-imidazol-2-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(1H-imidazol-2-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(1H-imidazol-2-ylmethyl)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.618205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.585889
• LogD (pH = 7.4): -0.7329565
• Log P: -0.681881
• 摩尔折射率: 85.0099 cm^3
• 极化性: 32.605423 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.19
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3