(1R,5R)-3-methanesulfonyl-6-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 413788
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cnc(nc3)c3ncccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H21N5O3S/c1-27(25,26)22-10-13-5-6-15(12-22)23(11-13)18(24)14-8-20-17(21-9-14)16-4-2-3-7-19-16/h2-4,7-9,13,15H,5-6,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: HMQPPXXDJQPMHL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[(2-pyridin-2-ylpyrimidin-5-yl)carbonyl]-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): 0.13699913
• LogD (pH = 7.4): 0.13703628
• Log P: 0.13703676
• 摩尔折射率: 110.22 cm^3
• 极化性: 39.394535 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.34
• LOG S: -3.04
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 2