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

• ChemBase编号: 608148
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3nc(no3)CSC)C[C@H](C1)CC2
• Canonical SMILES: CSCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C16H22N6OS/c1-24-11-14-19-15(23-20-14)10-21-7-12-3-4-13(21)9-22(8-12)16-17-5-2-6-18-16/h2,5-6,12-13H,3-4,7-11H2,1H3/t12-,13-/m1/s1
• InChIKey: JNZXGBWWDOOCAJ-CHWSQXEVSA-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-(pyrimidin-2-yl)-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-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(2-pyrimidinyl)-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): 0.9732463
• LogD (pH = 7.4): 1.9505216
• Log P: 2.0003736
• 摩尔折射率: 96.6287 cm^3
• 极化性: 35.952797 Å^3
• 极化表面积: 71.18 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: 2.27
• LOG S: -2.66
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5