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

• ChemBase编号: 853726
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CCc1sc2n(n1)c(=O)cc(n2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C16H21N5O2S/c1-3-13-18-21-14(22)6-11(17-16(21)24-13)8-20-7-10-4-5-12(9-20)19(2)15(10)23/h6,10,12H,3-5,7-9H2,1-2H3/t10-,12+/m0/s1
• InChIKey: YUDYHBPCIPJNKX-CMPLNLGQSA-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-methyl-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-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 2-ethyl-7-{[(1S*,5R*)-6-methyl-7-oxo-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): -0.5840575
• LogD (pH = 7.4): 0.89101523
• Log P: 1.0940504
• 摩尔折射率: 93.8041 cm^3
• 极化性: 35.586544 Å^3
• 极化表面积: 68.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.07
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3