(1S,5R)-6-(1H-imidazol-4-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 429160
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1nc[nH]c1
• Canonical SMILES: c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C17H23N5/c1-2-14(6-18-5-1)8-21-9-15-3-4-17(12-21)22(10-15)11-16-7-19-13-20-16/h1-2,5-7,13,15,17H,3-4,8-12H2,(H,19,20)/t15-,17+/m0/s1
• InChIKey: GURRVXUWSHCFDY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1H-imidazol-4-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1H-imidazol-4-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1H-imidazol-4-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.908499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5230067
• LogD (pH = 7.4): -0.14159521
• Log P: 0.8016509
• 摩尔折射率: 87.3605 cm^3
• 极化性: 34.007523 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: 0.53
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4