(1R,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 402912
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3nc([nH]c3)CCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H28N6/c1-2-3-5-18-22-10-16(23-18)13-24-11-15-6-7-17(24)14-25(12-15)19-20-8-4-9-21-19/h4,8-10,15,17H,2-3,5-7,11-14H2,1H3,(H,22,23)/t15-,17-/m1/s1
• InChIKey: OIPLSCVNWYFUAL-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.286493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5413725
• LogD (pH = 7.4): 2.3563006
• Log P: 2.653984
• 摩尔折射率: 100.2832 cm^3
• 极化性: 38.173634 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.6
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6