(1S,5R)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 570743
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: N1(C(=O)c2c(nccc2)SC)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H21N5O2S/c1-27-17-15(3-2-6-22-17)18(25)24-11-13-4-5-14(24)12-23(10-13)19(26)16-9-20-7-8-21-16/h2-3,6-9,13-14H,4-5,10-12H2,1H3/t13-,14+/m0/s1
• InChIKey: XMSDERFLTMMHMU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(methylthio)pyridin-3-yl]carbonyl}-3-(pyrazin-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): 0.72474545
• LogD (pH = 7.4): 0.725017
• Log P: 0.72502047
• 摩尔折射率: 103.9727 cm^3
• 极化性: 39.281517 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -3.05
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3