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

• ChemBase编号: 694092
• 分子式: C14H23N5O3S2
• 平均质量: 373.49412
• 单一同位素质量: 373.12423162
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(nns3)CC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H23N5O3S2/c1-4-12-13(23-16-15-12)14(20)19-8-10-5-6-11(19)9-18(7-10)24(21,22)17(2)3/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
• InChIKey: IALRDISIOJHVAL-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-N,N-dimethyl-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): -0.045243617
• LogD (pH = 7.4): -0.045242112
• Log P: -0.045242094
• 摩尔折射率: 92.5421 cm^3
• 极化性: 35.82692 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 0
• Log P: -1.07
• LOG S: -2.32
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2