(1S,5R)-N,N-dimethyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide

• ChemBase编号: 718166
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)C
• InChI: InChI=1S/C15H24N4O2S/c1-17(2)22(20,21)19-11-14-5-6-15(19)12-18(10-14)9-13-4-3-7-16-8-13/h3-4,7-8,14-15H,5-6,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KLWQMYNXIMAEKM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N,N-dimethyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
• IUPAC传统名: (1S,5R)-N,N-dimethyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
• 别名: (1S*,5R*)-N,N-dimethyl-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.086229
• LogD (pH = 7.4): -0.48324892
• Log P: -0.17259324
• 摩尔折射率: 86.7556 cm^3
• 极化性: 34.755398 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: -0.75
• LOG S: 0.07
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2