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

• ChemBase编号: 508558
• 分子式: C15H19N3O3S2
• 平均质量: 353.45966
• 单一同位素质量: 353.08678348
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1sc(c2oncc2)cc1
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1ccc(s1)c1ccno1
• InChI: InChI=1S/C15H19N3O3S2/c1-17-8-11-2-3-12(17)10-18(9-11)23(19,20)15-5-4-14(22-15)13-6-7-16-21-13/h4-7,11-12H,2-3,8-10H2,1H3/t11-,12-/m1/s1
• InChIKey: YYHCKQZPDMCGGQ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-[5-(1,2-oxazol-5-yl)thiophen-2-ylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{[5-(5-isoxazolyl)-2-thienyl]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): -0.15109651
• LogD (pH = 7.4): 1.1845646
• Log P: 1.3187504
• 摩尔折射率: 88.3863 cm^3
• 极化性: 36.080544 Å^3
• 极化表面积: 66.65 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: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.28
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2