(1S,5R)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 698921
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nnc(o1)C)Cc1ncsc1
• Canonical SMILES: Cc1nnc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H19N5O2S/c1-10-17-18-14(22-10)7-19-4-11-2-3-13(6-19)20(15(11)21)5-12-8-23-9-16-12/h8-9,11,13H,2-7H2,1H3/t11-,13+/m0/s1
• InChIKey: RGFUUOWFFGENEN-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.493933
• LogD (pH = 7.4): -0.7140733
• Log P: -0.68527895
• 摩尔折射率: 86.1375 cm^3
• 极化性: 32.52041 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.93
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4