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

• ChemBase编号: 660551
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: N1(C(=O)c2cnc(nc2)SC)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C19H21N5O2S/c1-27-19-21-8-14(9-22-19)17(25)24-11-13-5-6-15(24)12-23(10-13)18(26)16-4-2-3-7-20-16/h2-4,7-9,13,15H,5-6,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: NJRJSGANSSSIGL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(methylthio)pyrimidin-5-yl]carbonyl}-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): 1.321165
• LogD (pH = 7.4): 1.3211832
• Log P: 1.3211834
• 摩尔折射率: 104.5833 cm^3
• 极化性: 39.2979 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