(1R,5R)-6-[(2,3-dimethoxyphenyl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 660754
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(c(OC)ccc3)OC)C[C@H](C1)CC2)C
• Canonical SMILES: COc1c(cccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-22-16-6-4-5-14(17(16)23-2)11-18-9-13-7-8-15(18)12-19(10-13)24(3,20)21/h4-6,13,15H,7-12H2,1-3H3/t13-,15-/m1/s1
• InChIKey: UHGFFGAHKQYLHR-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2,3-dimethoxyphenyl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2,3-dimethoxyphenyl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2,3-dimethoxybenzyl)-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): -0.90877587
• LogD (pH = 7.4): 0.5470899
• Log P: 0.7384389
• 摩尔折射率: 93.2708 cm^3
• 极化性: 37.33653 Å^3
• 极化表面积: 59.08 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: 1.75
• LOG S: -2.27
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4