(1R,5R)-6-benzyl-3-(6-methylpyridazin-3-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 592205
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: N1(c2nnc(cc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H24N4/c1-15-7-10-19(21-20-15)23-13-17-8-9-18(14-23)22(12-17)11-16-5-3-2-4-6-16/h2-7,10,17-18H,8-9,11-14H2,1H3/t17-,18-/m1/s1
• InChIKey: YFTLSVBRHCBZMA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(6-methylpyridazin-3-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(6-methylpyridazin-3-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-(6-methyl-3-pyridazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33126816
• LogD (pH = 7.4): 2.1027398
• Log P: 2.7513537
• 摩尔折射率: 95.5821 cm^3
• 极化性: 35.856735 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.51
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3