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

• ChemBase编号: 833703
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3n(c4ccc(cc4)OC)ccn3)C[C@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C19H26N4O3S/c1-26-18-7-5-16(6-8-18)23-10-9-20-19(23)14-21-11-15-3-4-17(21)13-22(12-15)27(2,24)25/h5-10,15,17H,3-4,11-14H2,1-2H3/t15-,17-/m1/s1
• InChIKey: ADVNDLSWCYSXJE-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-(methylsulfonyl)-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): -0.16078101
• LogD (pH = 7.4): 0.69260746
• Log P: 0.7324411
• 摩尔折射率: 114.083 cm^3
• 极化性: 41.88417 Å^3
• 极化表面积: 67.67 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: 2.77
• LOG S: -3.4
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4