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

• ChemBase编号: 508597
• 分子式: C13H23N5O2S2
• 平均质量: 345.48402
• 单一同位素质量: 345.129317
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(nns3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1nnsc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H23N5O2S2/c1-10-13(21-15-14-10)9-17-6-11-4-5-12(17)8-18(7-11)22(19,20)16(2)3/h11-12H,4-9H2,1-3H3/t11-,12-/m1/s1
• InChIKey: NLJNZVGYWBFKFU-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-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)methyl]-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): -1.19177
• LogD (pH = 7.4): -0.16025947
• Log P: -0.1023736
• 摩尔折射率: 87.5861 cm^3
• 极化性: 34.420414 Å^3
• 极化表面积: 69.64 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: -0.23
• LOG S: -1.82
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2