(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 370500
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: N1(C(=O)[C@@H]2CN(S(=O)(=O)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C14H21N3O4S/c1-9-13(10(2)21-15-9)8-17-12-5-4-11(14(17)18)6-16(7-12)22(3,19)20/h11-12H,4-8H2,1-3H3/t11-,12+/m0/s1
• InChIKey: KQDCRLSRHMPDQJ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(methylsulfonyl)-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): -0.9103203
• LogD (pH = 7.4): -0.91027814
• Log P: -0.9102776
• 摩尔折射率: 81.2008 cm^3
• 极化性: 31.605106 Å^3
• 极化表面积: 83.72 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: 0.03
• LOG S: -2.92
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2