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

• ChemBase编号: 602293
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1([C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C(=O)CCc1cn(nc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)CCc1cnn(c1)C
• InChI: InChI=1S/C16H24N4O2/c1-12(21)19-9-14-3-5-15(11-19)20(10-14)16(22)6-4-13-7-17-18(2)8-13/h7-8,14-15H,3-6,9-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: OMZJBSGOXIVRHY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-acetyl-6-[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): -0.2321713
• LogD (pH = 7.4): -0.2320689
• Log P: -0.23206758
• 摩尔折射率: 94.6283 cm^3
• 极化性: 31.980104 Å^3
• 极化表面积: 58.44 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: 0.0
• LOG S: -2.73
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3