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

• ChemBase编号: 678289
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: N1(C(=O)[C@@H]2CN(S(=O)(=O)CCC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C16H25N3O4S/c1-4-7-24(21,22)18-8-13-5-6-14(9-18)19(16(13)20)10-15-11(2)17-23-12(15)3/h13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: AOGKMUWKNXFCOR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(propane-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(propane-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(propylsulfonyl)-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): 0.12119931
• LogD (pH = 7.4): 0.121241406
• Log P: 0.12124194
• 摩尔折射率: 90.5972 cm^3
• 极化性: 35.255974 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.72
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4