(1R,5R)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 824418
• 分子式: C13H22N4O2S2
• 平均质量: 330.46938
• 单一同位素质量: 330.11841796
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nccs3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nccs1)C
• InChI: InChI=1S/C13H22N4O2S2/c1-15(2)21(18,19)17-8-11-3-4-12(9-17)16(7-11)10-13-14-5-6-20-13/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: ZMXCCVGLPJNQIL-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-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): -0.9632728
• LogD (pH = 7.4): -0.24692358
• Log P: -0.22296157
• 摩尔折射率: 83.4479 cm^3
• 极化性: 33.48047 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.99
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2