1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 847612
• 分子式: C13H20N4O3S3
• 平均质量: 376.5179
• 单一同位素质量: 376.06975352
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CSc3sc(nn3)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CSc1nnc(s1)C
• InChI: InChI=1S/C13H20N4O3S3/c1-9-14-15-13(22-9)21-8-12(18)17-6-10-3-4-11(17)7-16(5-10)23(2,19)20/h10-11H,3-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: RITXUTVGYFXSEQ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.70798
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8699807
• LogD (pH = 7.4): -0.8699784
• Log P: -0.8699784
• 摩尔折射率: 91.6536 cm^3
• 极化性: 35.73157 Å^3
• 极化表面积: 83.47 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: 1.24
• LOG S: -3.0
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3