(1R,5R)-6-[(4-methanesulfonylphenyl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 830884
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H24N4O2S/c1-26(24,25)18-7-4-15(5-8-18)11-22-12-16-3-6-17(22)14-23(13-16)19-20-9-2-10-21-19/h2,4-5,7-10,16-17H,3,6,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: YIFOKYBUXGZPEH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(4-methanesulfonylphenyl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(4-methanesulfonylphenyl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[4-(methylsulfonyl)benzyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9312249
• LogD (pH = 7.4): 1.7832506
• Log P: 1.8185527
• 摩尔折射率: 103.5846 cm^3
• 极化性: 40.050655 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.21
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4