(1R,5R)-3-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 703016
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C15H25N3O4S/c1-11-15(12(2)22-16-11)23(19,20)18-9-13-4-5-14(10-18)17(8-13)6-7-21-3/h13-14H,4-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: XEHJJSUNQBVFPP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(dimethyl-1,2-oxazol-4-ylsulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-6-(2-methoxyethyl)-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): -1.5564682
• LogD (pH = 7.4): -0.09960083
• Log P: 0.09233583
• 摩尔折射率: 88.1075 cm^3
• 极化性: 34.38632 Å^3
• 极化表面积: 75.88 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: 6
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.36
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4