(1R,5R)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 769791
• 分子式: C18H30ClN5O
• 平均质量: 367.9167
• 单一同位素质量: 367.21388829
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H30ClN5O/c1-4-5-6-16-20-15(17(19)21-16)12-23-9-13-7-8-14(23)11-24(10-13)18(25)22(2)3/h13-14H,4-12H2,1-3H3,(H,20,21)/t13-,14-/m1/s1
• InChIKey: ZAMIWLGDXLZBEJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.318043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84914696
• LogD (pH = 7.4): 1.6368563
• Log P: 1.6673443
• 摩尔折射率: 100.7216 cm^3
• 极化性: 39.018917 Å^3
• 极化表面积: 55.47 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: 2.75
• LOG S: -4.23
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5