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

• ChemBase编号: 490708
• 分子式: C13H21N5O3S2
• 平均质量: 359.46754
• 单一同位素质量: 359.10858156
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(nns3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(c1snnc1C)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H21N5O3S2/c1-9-12(22-15-14-9)13(19)18-7-10-4-5-11(18)8-17(6-10)23(20,21)16(2)3/h10-11H,4-8H2,1-3H3/t10-,11+/m0/s1
• InChIKey: SVMLCXJWLHKERF-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.74577945
• LogD (pH = 7.4): -0.74577796
• Log P: -0.74577796
• 摩尔折射率: 87.9152 cm^3
• 极化性: 34.005203 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 0
• Log P: -1.6
• LOG S: -1.76
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 1