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

• ChemBase编号: 695509
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCCc1cn[nH]c1
• InChI: InChI=1S/C21H28N4O/c26-21(8-4-7-18-11-22-23-12-18)25-15-19-9-10-20(16-25)24(14-19)13-17-5-2-1-3-6-17/h1-3,5-6,11-12,19-20H,4,7-10,13-16H2,(H,22,23)/t19-,20-/m1/s1
• InChIKey: OXDXLTFNZCPSJF-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]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.318201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35787222
• LogD (pH = 7.4): 1.3763902
• Log P: 2.5864038
• 摩尔折射率: 104.3547 cm^3
• 极化性: 40.106667 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.02
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6