(1R,5R)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 397207
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3n(ccn3)C)C[C@H](C1)CC2
• Canonical SMILES: Cn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C16H22N6/c1-20-8-7-17-15(20)12-21-9-13-3-4-14(21)11-22(10-13)16-18-5-2-6-19-16/h2,5-8,13-14H,3-4,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: CCXQSPRPMQRNPO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.44318882
• LogD (pH = 7.4): 0.9872798
• Log P: 1.1566167
• 摩尔折射率: 86.7595 cm^3
• 极化性: 32.647617 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.85
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3