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

• ChemBase编号: 776989
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3nc([nH]c3)CCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C17H28N4O/c1-3-4-5-17-18-8-15(19-17)11-21-10-14-6-7-16(21)12-20(9-14)13(2)22/h8,14,16H,3-7,9-12H2,1-2H3,(H,18,19)/t14-,16+/m0/s1
• InChIKey: PRABGXVMCZXNEM-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4430366
• LogD (pH = 7.4): 0.98345345
• Log P: 1.2344824
• 摩尔折射率: 87.4456 cm^3
• 极化性: 34.12022 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.2
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5