(1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 625784
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H26N4S/c1-2-19-21-17(14-24-19)12-23-10-15-6-7-18(23)13-22(9-15)11-16-5-3-4-8-20-16/h3-5,8,14-15,18H,2,6-7,9-13H2,1H3/t15-,18+/m0/s1
• InChIKey: VVZGJGPLRMLXJS-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-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): -0.005882751
• LogD (pH = 7.4): 1.869381
• Log P: 2.4839861
• 摩尔折射率: 98.1595 cm^3
• 极化性: 38.564034 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: 1.49
• LOG S: -0.66
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5