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

• ChemBase编号: 457753
• 分子式: C16H23N5OS2
• 平均质量: 365.51672
• 单一同位素质量: 365.13440238
• SMILES: n1c(onc1CSC)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CSCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C16H23N5OS2/c1-23-10-15-18-16(22-19-15)8-21-5-12-2-3-14(21)7-20(4-12)6-13-9-24-11-17-13/h9,11-12,14H,2-8,10H2,1H3/t12-,14+/m0/s1
• InChIKey: VSYUUSGLXZKXOO-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-({3-[(methylsulfanyl)methyl]-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-[(methylsulfanyl)methyl]-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-[(methylthio)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0053929253
• LogD (pH = 7.4): 1.5441043
• Log P: 1.7899419
• 摩尔折射率: 98.8187 cm^3
• 极化性: 37.74782 Å^3
• 极化表面积: 58.29 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: 6
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.56
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6