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

• ChemBase编号: 617385
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: N1(C(=O)c2c[nH]nc2)C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)c1cn[nH]c1
• InChI: InChI=1S/C12H16N4O2/c1-15-10-3-2-8(11(15)17)6-16(7-10)12(18)9-4-13-14-5-9/h4-5,8,10H,2-3,6-7H2,1H3,(H,13,14)/t8-,10+/m1/s1
• InChIKey: RVBKWIXWOSEFBN-SCZZXKLOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.969183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6669417
• LogD (pH = 7.4): -0.6680691
• Log P: -0.666908
• 摩尔折射率: 66.1619 cm^3
• 极化性: 24.529667 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.19
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1