(1S,5R)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 616476
• 分子式: C23H26N4S
• 平均质量: 390.54434
• 单一同位素质量: 390.18781785
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1sc(nc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H26N4S/c1-2-6-20(7-3-1)23-25-12-22(28-23)17-27-15-19-8-9-21(27)16-26(14-19)13-18-5-4-10-24-11-18/h1-7,10-12,19,21H,8-9,13-17H2/t19-,21+/m0/s1
• InChIKey: XQHPZTGAVVPXBM-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-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): 0.09003716
• LogD (pH = 7.4): 2.2402568
• Log P: 3.6546514
• 摩尔折射率: 125.022 cm^3
• 极化性: 45.267807 Å^3
• 极化表面积: 32.26 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: 3.1
• LOG S: -2.39
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5