1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 795161
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CCc2cn(nc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-23-12-18(11-22-23)8-10-21(26)25-15-19-7-9-20(16-25)24(14-19)13-17-5-3-2-4-6-17/h2-6,11-12,19-20H,7-10,13-16H2,1H3/t19-,20-/m1/s1
• InChIKey: MCOSIFJJGDSNTM-WOJBJXKFSA-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]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): -0.6787243
• LogD (pH = 7.4): 1.0554982
• Log P: 2.2655113
• 摩尔折射率: 114.9697 cm^3
• 极化性: 40.024925 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5