(1S,5R)-3-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 656087
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc(=O)n2c(n1)sc(n2)CC
• InChI: InChI=1S/C18H25N5O2S/c1-3-7-22-14-6-5-12(17(22)25)9-21(11-14)10-13-8-16(24)23-18(19-13)26-15(4-2)20-23/h8,12,14H,3-7,9-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: DHSPQUFHXFCSPX-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-({2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 2-ethyl-7-{[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27453694
• LogD (pH = 7.4): 1.7621957
• Log P: 1.9733807
• 摩尔折射率: 103.0767 cm^3
• 极化性: 39.256218 Å^3
• 极化表面积: 68.58 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.87
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 5