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

• ChemBase编号: 548552
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: S(=O)(=O)(N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2)C(C)C
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C16H27N3O3S/c1-11(2)23(20,21)19-8-14-5-6-15(19)9-18(7-14)10-16-12(3)17-22-13(16)4/h11,14-15H,5-10H2,1-4H3/t14-,15+/m0/s1
• InChIKey: QZJSPFXEYWPSKQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(propane-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(propane-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(isopropylsulfonyl)-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): -1.1634068
• LogD (pH = 7.4): 0.4735365
• Log P: 0.82701975
• 摩尔折射率: 90.9426 cm^3
• 极化性: 35.50919 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.11
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3