(1S,5R)-3-[(5-ethyl-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: 610383
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nnc(o1)CC)Cc1ncsc1
• Canonical SMILES: CCc1nnc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H21N5O2S/c1-2-14-18-19-15(23-14)8-20-5-11-3-4-13(7-20)21(16(11)22)6-12-9-24-10-17-12/h9-11,13H,2-8H2,1H3/t11-,13+/m0/s1
• InChIKey: VBYQXMPUPXBWGB-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-ethyl-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-ethyl-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-ethyl-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): -0.75420964
• LogD (pH = 7.4): -0.010677678
• Log P: 0.015256874
• 摩尔折射率: 90.7644 cm^3
• 极化性: 34.347485 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.18
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5