(1R,5R)-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 521191
• 分子式: C15H21N5O3S2
• 平均质量: 383.48894
• 单一同位素质量: 383.10858156
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3nc4n(c3)ccs4)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)c1cn2c(n1)scc2
• InChI: InChI=1S/C15H21N5O3S2/c1-17(2)25(22,23)19-7-11-3-4-12(9-19)20(8-11)14(21)13-10-18-5-6-24-15(18)16-13/h5-6,10-12H,3-4,7-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: PMFRQKSUPQCJSJ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39250246
• LogD (pH = 7.4): -0.3924703
• Log P: -0.39246988
• 摩尔折射率: 106.324 cm^3
• 极化性: 36.91112 Å^3
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.18
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 1