(1R,5R)-6-methyl-3-[2-methyl-5-(1H-pyrazol-1-yl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 538651
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1cc(n2nccc2)ccc1C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1cc(ccc1C)n1cccn1
• InChI: InChI=1S/C18H24N4O2S/c1-14-4-6-16(22-9-3-8-19-22)10-18(14)25(23,24)21-12-15-5-7-17(13-21)20(2)11-15/h3-4,6,8-10,15,17H,5,7,11-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: LAMZJXDBLHGPRD-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-[2-methyl-5-(1H-pyrazol-1-yl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-[2-methyl-5-(pyrazol-1-yl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-{[2-methyl-5-(1H-pyrazol-1-yl)phenyl]sulfonyl}-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): 0.013790752
• LogD (pH = 7.4): 1.6665894
• Log P: 2.0430744
• 摩尔折射率: 99.2837 cm^3
• 极化性: 39.242954 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.05
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2