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

• ChemBase编号: 726388
• 分子式: C14H21N3O3S3
• 平均质量: 375.52984
• 单一同位素质量: 375.07450455
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CSc3nc(cs3)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CSc1scc(n1)C
• InChI: InChI=1S/C14H21N3O3S3/c1-10-8-21-14(15-10)22-9-13(18)17-6-11-3-4-12(17)7-16(5-11)23(2,19)20/h8,11-12H,3-7,9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: RFFVLDQIWWLJBP-NWDGAFQWSA-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-[(4-methyl-1,3-thiazol-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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.710434
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.022033699
• LogD (pH = 7.4): 0.022073217
• Log P: 0.022073722
• 摩尔折射率: 91.6816 cm^3
• 极化性: 36.53487 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.73
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3