1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 703186
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)Cn2nc(cc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccn(n1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-16-9-10-24(21-16)15-20(25)23-13-18-7-8-19(14-23)22(12-18)11-17-5-3-2-4-6-17/h2-6,9-10,18-19H,7-8,11-15H2,1H3/t18-,19-/m1/s1
• InChIKey: HEIDGRKBAXESJD-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone
• 别名: (1R*,5R*)-6-benzyl-3-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0897644
• LogD (pH = 7.4): 0.66107434
• Log P: 1.7925477
• 摩尔折射率: 109.7372 cm^3
• 极化性: 38.183147 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4