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

• ChemBase编号: 624067
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: n1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C23H27N5/c1-4-22(27-12-11-25-18-27)5-2-19(1)15-28-16-21-3-6-23(28)17-26(14-21)13-20-7-9-24-10-8-20/h1-2,4-5,7-12,18,21,23H,3,6,13-17H2/t21-,23+/m0/s1
• InChIKey: FRPKXHNCMBLNGV-JTHBVZDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0656512
• LogD (pH = 7.4): 1.4908998
• Log P: 2.6018136
• 摩尔折射率: 122.8763 cm^3
• 极化性: 44.322655 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -1.19
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5