(1R,5R)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 380149
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c4c(non4)ccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1non2)C
• InChI: InChI=1S/C16H23N5O3S/c1-19(2)25(22,23)21-9-12-6-7-14(11-21)20(8-12)10-13-4-3-5-15-16(13)18-24-17-15/h3-5,12,14H,6-11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: QVNXEYYEFIUZGV-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-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): -1.6722041
• LogD (pH = 7.4): -0.0048937816
• Log P: 0.39510188
• 摩尔折射率: 94.9893 cm^3
• 极化性: 38.307537 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: 0.21
• LOG S: -2.35
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 2