(1S,5R)-6-(2-phenylethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 826050
• 分子式: C19H25N3S
• 平均质量: 327.4869
• 单一同位素质量: 327.17691882
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H25N3S/c1-2-4-16(5-3-1)8-9-22-11-17-6-7-19(22)13-21(10-17)12-18-14-23-15-20-18/h1-5,14-15,17,19H,6-13H2/t17-,19+/m0/s1
• InChIKey: YPRZVEQGCMPNDT-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-phenylethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-phenylethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-phenylethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27551314
• LogD (pH = 7.4): 1.1485331
• Log P: 3.0852473
• 摩尔折射率: 96.526 cm^3
• 极化性: 37.63726 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.51
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5