(1S,5R)-3-{[5-(dimethyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 354134
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)c1oc(c2c(c(no2)C)C)cc1
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(o1)c1onc(c1C)C
• InChI: InChI=1S/C17H21N3O5S/c1-10-11(2)18-25-16(10)14-6-7-15(24-14)26(22,23)20-8-12-4-5-13(9-20)19(3)17(12)21/h6-7,12-13H,4-5,8-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: JPHYRTFSIHQVKM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[5-(dimethyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-(dimethyl-1,2-oxazol-5-yl)furan-2-ylsulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[5-(3,4-dimethylisoxazol-5-yl)-2-furyl]sulfonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51039565
• LogD (pH = 7.4): 0.5103995
• Log P: 0.5103996
• 摩尔折射率: 93.2866 cm^3
• 极化性: 37.528652 Å^3
• 极化表面积: 96.86 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: 0.95
• LOG S: -2.78
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 2