(1S,5R)-6-(1H-imidazol-2-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 651771
• 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)Cc1ccncc1)Cc1ncc[nH]1
• Canonical SMILES: n1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C17H23N5/c1-2-16-12-21(9-14-3-5-18-6-4-14)10-15(1)11-22(16)13-17-19-7-8-20-17/h3-8,15-16H,1-2,9-13H2,(H,19,20)/t15-,16+/m0/s1
• InChIKey: KXZMBQRVFPBHFY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1H-imidazol-2-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1H-imidazol-2-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1H-imidazol-2-ylmethyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.618224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5242305
• LogD (pH = 7.4): -0.1387315
• Log P: 0.79334545
• 摩尔折射率: 87.2097 cm^3
• 极化性: 34.008068 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: 0.32
• LOG S: 0.53
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4