(1R,5S)-3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 702920
• 分子式: C16H25ClN4O
• 平均质量: 324.8489
• 单一同位素质量: 324.17168912
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1C[C@H]2CC[C@@H](C1)N(C2=O)C)Cl
• InChI: InChI=1S/C16H25ClN4O/c1-3-4-5-14-18-13(15(17)19-14)10-21-8-11-6-7-12(9-21)20(2)16(11)22/h11-12H,3-10H2,1-2H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: QYPOASLNBHFQTJ-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.318648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25347596
• LogD (pH = 7.4): 1.3670154
• Log P: 1.6671075
• 摩尔折射率: 87.6535 cm^3
• 极化性: 34.198925 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: 1.95
• LOG S: -3.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5