(1S,5R)-6-(cyclobutylmethyl)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 421250
• 分子式: C22H36N4
• 平均质量: 356.54804
• 单一同位素质量: 356.29399717
• SMILES: N1([C@H]2CN(Cc3nc([nH]c3)CC3CCCC3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H36N4/c1-2-5-17(4-1)10-22-23-11-20(24-22)15-25-12-19-8-9-21(16-25)26(14-19)13-18-6-3-7-18/h11,17-19,21H,1-10,12-16H2,(H,23,24)/t19-,21+/m0/s1
• InChIKey: SWRJCQHHXOSVCT-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.259268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6464597
• LogD (pH = 7.4): 1.9856563
• Log P: 3.5005958
• 摩尔折射率: 107.0648 cm^3
• 极化性: 42.206512 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.35
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6