(1S,5R)-3-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 765888
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)c(nn(c1)C)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C16H24N4O2/c1-4-7-20-13-6-5-12(15(20)21)8-19(9-13)16(22)14-10-18(3)17-11(14)2/h10,12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: CBHVLNXMZREXKV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1,3-dimethylpyrazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46732387
• LogD (pH = 7.4): 0.46746674
• Log P: 0.46746856
• 摩尔折射率: 95.242 cm^3
• 极化性: 31.699018 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: 0.04
• LOG S: -2.76
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3