(1R,5R)-6-methyl-3-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 786104
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-13-17(21-18(20-13)15-6-4-3-5-7-15)19(24)23-11-14-8-9-16(12-23)22(2)10-14/h3-7,14,16H,8-12H2,1-2H3,(H,20,21)/t14-,16-/m1/s1
• InChIKey: CASNRGVZRNQQKU-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.571776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48440233
• LogD (pH = 7.4): 1.2927575
• Log P: 2.1801558
• 摩尔折射率: 105.6354 cm^3
• 极化性: 36.817177 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: 2.21
• LOG S: -3.45
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2