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

• ChemBase编号: 854704
• 分子式: C16H21N5O2S2
• 平均质量: 379.50024
• 单一同位素质量: 379.11366694
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(no1)CSC)Cc1ncsc1
• Canonical SMILES: CSCc1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H21N5O2S2/c1-24-9-14-18-15(23-19-14)7-20-4-11-2-3-13(6-20)21(16(11)22)5-12-8-25-10-17-12/h8,10-11,13H,2-7,9H2,1H3/t11-,13+/m0/s1
• InChIKey: YVXGBZFXJDBSTF-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-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): 0.6372582
• LogD (pH = 7.4): 1.1525859
• Log P: 1.1653786
• 摩尔折射率: 98.4919 cm^3
• 极化性: 37.488224 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.5
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6