(1S,5R)-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 557917
• 分子式: C15H19N5O3S2
• 平均质量: 381.47306
• 单一同位素质量: 381.09293149
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H19N5O3S2/c1-18-7-14(16-9-18)25(22,23)19-4-11-2-3-13(6-19)20(15(11)21)5-12-8-24-10-17-12/h7-11,13H,2-6H2,1H3/t11-,13+/m0/s1
• InChIKey: XEOYPVKIBKQFHP-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-methylimidazol-4-ylsulfonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.052182827
• LogD (pH = 7.4): -0.051311295
• Log P: -0.05130017
• 摩尔折射率: 93.0178 cm^3
• 极化性: 36.20732 Å^3
• 极化表面积: 88.4 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: -1.17
• LOG S: -2.29
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3