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

• ChemBase编号: 562975
• 分子式: C13H23N5O3S
• 平均质量: 329.41842
• 单一同位素质量: 329.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nnc(o3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H23N5O3S/c1-10-14-15-13(21-10)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: FSEJUBCZDPUISQ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(5-methyl-1,3,4-oxadiazol-2-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): -2.3434074
• LogD (pH = 7.4): -1.7916867
• Log P: -1.7772499
• 摩尔折射率: 83.6058 cm^3
• 极化性: 32.61841 Å^3
• 极化表面积: 82.78 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: 6
• 质子供体: 0
• Log P: -0.88
• LOG S: -1.15
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 2