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

• ChemBase编号: 722399
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3ccncc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C16H24N4O3S/c1-18(2)24(22,23)19-10-14-3-4-15(12-19)20(11-14)16(21)9-13-5-7-17-8-6-13/h5-8,14-15H,3-4,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: DXWMFGSOVXQIBI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(pyridin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(pyridin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(4-pyridinylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: -1.12
• LOG S: -0.82
• 极化表面积: 73.82 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9491573
• LogD (pH = 7.4): -0.83751637
• Log P: -0.8358322
• 摩尔折射率: 91.1361 cm^3
• 极化性: 36.312347 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2