1-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 595936
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C14H21N3O4S/c1-9-14(10(2)21-15-9)22(19,20)17-7-12-4-5-13(17)8-16(6-12)11(3)18/h12-13H,4-8H2,1-3H3/t12-,13+/m0/s1
• InChIKey: CEGZDUCTDAGHAQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-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): -0.63379663
• LogD (pH = 7.4): -0.63379437
• Log P: -0.6337943
• 摩尔折射率: 81.3352 cm^3
• 极化性: 31.584446 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.97
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 1