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

• ChemBase编号: 849648
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: N1(C(=O)c2cnc(nc2)SC)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C17H20N6OS/c1-25-17-20-7-13(8-21-17)15(24)23-10-12-3-4-14(23)11-22(9-12)16-18-5-2-6-19-16/h2,5-8,12,14H,3-4,9-11H2,1H3/t12-,14+/m0/s1
• InChIKey: CCUNHVJFDZAMQO-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-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): 1.7161756
• LogD (pH = 7.4): 1.7183055
• Log P: 1.7183326
• 摩尔折射率: 99.2793 cm^3
• 极化性: 36.70162 Å^3
• 极化表面积: 75.11 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: 1.21
• LOG S: -2.83
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3