(1S,5R)-6-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 429007
• 分子式: C16H19N5OS2
• 平均质量: 361.48496
• 单一同位素质量: 361.10310225
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C16H19N5OS2/c1-23-16-19-13(10-24-16)14(22)21-8-11-3-4-12(21)9-20(7-11)15-17-5-2-6-18-15/h2,5-6,10-12H,3-4,7-9H2,1H3/t11-,12+/m0/s1
• InChIKey: UYQGHMSHVLCUIL-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-(2-pyrimidinyl)-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): 2.689796
• LogD (pH = 7.4): 2.691923
• Log P: 2.69195
• 摩尔折射率: 96.9787 cm^3
• 极化性: 36.300774 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.07
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3