(1R,2S,6R,7S)-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 585670
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: n1c(onc1CSC)CN1C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: CSCc1noc(n1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C15H23N3OS/c1-20-9-14-16-15(19-17-14)8-18-6-12-10-2-3-11(5-4-10)13(12)7-18/h10-13H,2-9H2,1H3/t10-,11+,12-,13+
• InChIKey: SRLYHZADJBUPBU-MPZDIEGVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06217186
• LogD (pH = 7.4): 1.8453261
• Log P: 2.6080742
• 摩尔折射率: 82.8274 cm^3
• 极化性: 31.780123 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.94
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4