(1R,5R)-6-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 417200
• 分子式: C16H26N4O3S2
• 平均质量: 386.53264
• 单一同位素质量: 386.14463271
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(nc(s3)CC)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C16H26N4O3S2/c1-5-14-17-11(2)15(24-14)16(21)20-9-12-6-7-13(20)10-19(8-12)25(22,23)18(3)4/h12-13H,5-10H2,1-4H3/t12-,13+/m0/s1
• InChIKey: HQNGTNAIEBKKAK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: -0.75
• LOG S: -2.69
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.14780688
• LogD (pH = 7.4): 0.1478769
• Log P: 0.1478778
• 摩尔折射率: 97.8932 cm^3
• 极化性: 38.372063 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0