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

• ChemBase编号: 354721
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(nc(cc1C)C)CCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1cc(n(n1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-17-12-18(2)26(23-17)11-10-22(27)25-15-20-8-9-21(16-25)24(14-20)13-19-6-4-3-5-7-19/h3-7,12,20-21H,8-11,13-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: QDCUNIRMLKUDCC-NHCUHLMSSA-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-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-[3-(3,5-dimethyl-1H-pyrazol-1-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): -0.718041
• LogD (pH = 7.4): 1.019072
• Log P: 2.2291217
• 摩尔折射率: 119.5863 cm^3
• 极化性: 41.790337 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: 3.09
• LOG S: -4.51
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5