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

• ChemBase编号: 435441
• 分子式: C13H23N5O3S2
• 平均质量: 361.48342
• 单一同位素质量: 361.12423162
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3sc(nn3)OC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: COc1nnc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H23N5O3S2/c1-16(2)23(19,20)18-7-10-4-5-11(8-18)17(6-10)9-12-14-15-13(21-3)22-12/h10-11H,4-9H2,1-3H3/t10-,11-/m1/s1
• InChIKey: JGLUVNKVOKISHE-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.7792152
• LogD (pH = 7.4): -0.58329815
• Log P: -0.5801295
• 摩尔折射率: 89.5072 cm^3
• 极化性: 35.227146 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.27
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3