(1S,6R)-9-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 563213
• 分子式: C12H16N4O2S2
• 平均质量: 312.41104
• 单一同位素质量: 312.07146777
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)CSc1sc(nn1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C12H16N4O2S2/c1-7-14-15-12(20-7)19-6-11(18)16-8-2-3-9(16)5-13-10(17)4-8/h8-9H,2-6H2,1H3,(H,13,17)/t8-,9+/m1/s1
• InChIKey: QRJDJRGSMODAAI-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Log P: -0.52358115
• 摩尔折射率: 78.3252 cm^3
• 极化性: 29.748547 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.331397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5235835
• LogD (pH = 7.4): -0.5235816

Provided by Chembridge

• Log P: -0.57
• LOG S: -2.3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1