(1S,6R)-9-[(2-methyl-1H-imidazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 508279
• 分子式: C12H18N4O
• 平均质量: 234.29752
• 单一同位素质量: 234.14806122
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1nc([nH]c1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C12H18N4O/c1-8-13-5-9(15-8)7-16-10-2-3-11(16)6-14-12(17)4-10/h5,10-11H,2-4,6-7H2,1H3,(H,13,15)(H,14,17)/t10-,11+/m1/s1
• InChIKey: AZCKYEWYJFXFLD-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(2-methyl-1H-imidazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[(2-methyl-1H-imidazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2-methyl-1H-imidazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.398322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8559287
• LogD (pH = 7.4): -1.2312816
• Log P: -0.51375467
• 摩尔折射率: 63.8893 cm^3
• 极化性: 24.924318 Å^3
• 极化表面积: 61.02 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: 2
• Log P: -0.27
• LOG S: -1.99
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2