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

• ChemBase编号: 708266
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3oc(nn3)C(C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CC(c1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H27N5O3S/c1-11(2)15-17-16-14(23-15)10-19-7-12-5-6-13(19)9-20(8-12)24(21,22)18(3)4/h11-13H,5-10H2,1-4H3/t12-,13-/m1/s1
• InChIKey: GWFOZYVULHYLTQ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(5-isopropyl-1,3,4-oxadiazol-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0598769
• LogD (pH = 7.4): -0.54644436
• Log P: -0.53372777
• 摩尔折射率: 92.8072 cm^3
• 极化性: 36.275146 Å^3
• 极化表面积: 82.78 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: 0.0
• LOG S: -2.11
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 3