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

• ChemBase编号: 854132
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C13H18N4O2/c1-8-5-14-11(15-8)13(19)17-6-9-3-4-10(7-17)16(2)12(9)18/h5,9-10H,3-4,6-7H2,1-2H3,(H,14,15)/t9-,10+/m1/s1
• InChIKey: OBINLRKRJDAKTE-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.239917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5824483
• LogD (pH = 7.4): -0.58073014
• Log P: -0.580647
• 摩尔折射率: 69.498 cm^3
• 极化性: 26.296356 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: -0.74
• LOG S: -1.79
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1