(1R,5R)-3-{[5-(dimethyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 791640
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1oc(c2c(c(no2)C)C)cc1
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1ccc(o1)c1onc(c1C)C
• InChI: InChI=1S/C17H23N3O4S/c1-11-12(2)18-24-17(11)15-6-7-16(23-15)25(21,22)20-9-13-4-5-14(10-20)19(3)8-13/h6-7,13-14H,4-5,8-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: LCGFGIBYYABREY-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{[5-(dimethyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[5-(dimethyl-1,2-oxazol-5-yl)furan-2-ylsulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{[5-(3,4-dimethyl-5-isoxazolyl)-2-furyl]sulfonyl}-6-methyl-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): -0.56727415
• LogD (pH = 7.4): 0.9430115
• Log P: 1.1699356
• 摩尔折射率: 93.6134 cm^3
• 极化性: 37.78898 Å^3
• 极化表面积: 79.79 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: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.47
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 2