(1S,5R)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 566160
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: n1c(onc1CCOC)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C17H25N5O2S/c1-23-5-4-16-19-17(24-20-16)10-22-7-13-2-3-15(22)9-21(6-13)8-14-11-25-12-18-14/h11-13,15H,2-10H2,1H3/t13-,15+/m0/s1
• InChIKey: RIGCDJZKSFTCSE-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.67502457
• LogD (pH = 7.4): 0.9116095
• Log P: 1.1994276
• 摩尔折射率: 97.4913 cm^3
• 极化性: 37.161125 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.18
• LOG S: -1.0
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 7