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

• ChemBase编号: 548275
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3nc(no3)CSC)C[C@H](C1)CC2
• Canonical SMILES: CSCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H23N5O2S/c1-26-12-16-20-17(25-21-16)11-22-8-13-5-6-14(22)10-23(9-13)18(24)15-4-2-3-7-19-15/h2-4,7,13-14H,5-6,8-12H2,1H3/t13-,14-/m1/s1
• InChIKey: CTSWSDPQUFHLAJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(pyridin-2-ylcarbonyl)-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): 1.0025214
• LogD (pH = 7.4): 1.5332593
• Log P: 1.5467304
• 摩尔折射率: 101.9327 cm^3
• 极化性: 38.549026 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.58
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5