(1S,5R)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 754663
• 分子式: C21H30ClN5
• 平均质量: 387.9494
• 单一同位素质量: 387.21897367
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H30ClN5/c1-2-3-6-20-24-19(21(22)25-20)15-27-13-17-7-8-18(27)14-26(12-17)11-16-5-4-9-23-10-16/h4-5,9-10,17-18H,2-3,6-8,11-15H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: OXCOLJQDDWLUQL-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3214035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11413203
• LogD (pH = 7.4): 1.9540738
• Log P: 2.833444
• 摩尔折射率: 110.436 cm^3
• 极化性: 43.18824 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -1.82
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7