(1R,5S)-6-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 318180
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: C1(=O)N([C@@H]2CN(C[C@H]1CC2)Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C13H20N4O/c1-9-5-14-12(15-9)8-17-6-10-3-4-11(7-17)16(2)13(10)18/h5,10-11H,3-4,6-8H2,1-2H3,(H,14,15)/t10-,11+/m1/s1
• InChIKey: OKHVVZWLOLGJTP-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-6-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-6-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.010571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2096977
• LogD (pH = 7.4): -0.5351482
• Log P: -0.24162108
• 摩尔折射率: 69.0187 cm^3
• 极化性: 26.763914 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.34
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2