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

• ChemBase编号: 750695
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1nc([nH]c1)CC1CCCC1
• Canonical SMILES: C1CCC(C1)Cc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H33N5/c1-2-5-18(4-1)10-23-25-12-21(26-23)16-28-15-20-7-8-22(28)17-27(14-20)13-19-6-3-9-24-11-19/h3,6,9,11-12,18,20,22H,1-2,4-5,7-8,10,13-17H2,(H,25,26)/t20-,22+/m0/s1
• InChIKey: QBGLTEFGYSPAAO-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8772936
• LogD (pH = 7.4): 1.8211738
• Log P: 2.7822506
• 摩尔折射率: 112.9775 cm^3
• 极化性: 44.260483 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -0.96
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6