(1S,5R)-6-methanesulfonyl-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 418925
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O3S/c1-21-16-7-4-13(5-8-16)9-17-10-14-3-6-15(12-17)18(11-14)22(2,19)20/h4-5,7-8,14-15H,3,6,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: UXARIBFQSIKZGO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methanesulfonyl-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-methanesulfonyl-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(methylsulfonyl)-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): -1.3889695
• LogD (pH = 7.4): 0.34371036
• Log P: 0.8961102
• 摩尔折射率: 86.8076 cm^3
• 极化性: 34.80239 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.2
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3