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

• ChemBase编号: 473510
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3cnc(nc3)SCC)C[C@H](C1)CC2
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H26N4OS/c1-2-27-21-22-10-17(11-23-21)14-24-12-16-8-9-19(24)15-25(13-16)20(26)18-6-4-3-5-7-18/h3-7,10-11,16,19H,2,8-9,12-15H2,1H3/t16-,19-/m1/s1
• InChIKey: SLIBVODAAIKNST-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-{[2-(ethylthio)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7209847
• LogD (pH = 7.4): 2.9500237
• Log P: 3.04944
• 摩尔折射率: 111.5809 cm^3
• 极化性: 42.522884 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.65
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5