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

• ChemBase编号: 851077
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ncc[nH]1)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1[nH]ccn1)C
• InChI: InChI=1S/C16H24N4O/c1-12(2)5-8-20-14-4-3-13(16(20)21)9-19(10-14)11-15-17-6-7-18-15/h5-7,13-14H,3-4,8-11H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
• InChIKey: JIEDRWPDXBOILO-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18518452
• LogD (pH = 7.4): 0.89252615
• Log P: 0.98825485
• 摩尔折射率: 83.5454 cm^3
• 极化性: 32.116066 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.9
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4