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

• ChemBase编号: 398476
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H27N3OS/c1-2-24-20-7-4-16(5-8-20)10-23-11-17-3-6-19(23)13-22(9-17)12-18-14-25-15-21-18/h4-5,7-8,14-15,17,19H,2-3,6,9-13H2,1H3/t17-,19+/m0/s1
• InChIKey: AUIODBRGCVYITK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(4-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(4-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-ethoxybenzyl)-3-(1,3-thiazol-4-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): 0.23221569
• LogD (pH = 7.4): 2.2063606
• Log P: 2.9957228
• 摩尔折射率: 102.9828 cm^3
• 极化性: 40.21956 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 2.24
• LOG S: -2.71
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6