(1R,5R)-3-[(2,5-dimethylthiophen-3-yl)sulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 491511
• 分子式: C16H26N2O3S2
• 平均质量: 358.51924
• 单一同位素质量: 358.1384847
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C16H26N2O3S2/c1-12-8-16(13(2)22-12)23(19,20)18-10-14-4-5-15(11-18)17(9-14)6-7-21-3/h8,14-15H,4-7,9-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: BJJTYTDBCKPPAJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[(2,5-dimethylthiophen-3-yl)sulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2,5-dimethylthiophen-3-ylsulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(2,5-dimethyl-3-thienyl)sulfonyl]-6-(2-methoxyethyl)-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): 0.57742274
• LogD (pH = 7.4): 2.1697311
• Log P: 2.4690225
• 摩尔折射率: 94.1427 cm^3
• 极化性: 37.016735 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.03
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4