(1R,5R)-3-methanesulfonyl-6-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 522248
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cnc(nc3)N3CCOCC3)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H27N5O3S/c1-26(23,24)22-12-14-2-3-16(13-22)21(10-14)11-15-8-18-17(19-9-15)20-4-6-25-7-5-20/h8-9,14,16H,2-7,10-13H2,1H3/t14-,16-/m1/s1
• InChIKey: BXJKOQDFQQPLTJ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.6636707
• LogD (pH = 7.4): -0.40834934
• Log P: -0.30139947
• 摩尔折射率: 100.4578 cm^3
• 极化性: 39.01645 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 0.32
• LOG S: -2.56
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3