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

• ChemBase编号: 646302
• 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)Cc3cnccc3)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)Cc1cccnc1
• InChI: InChI=1S/C16H24N4O3S/c1-18(2)24(22,23)19-10-14-5-6-15(12-19)20(11-14)16(21)8-13-4-3-7-17-9-13/h3-4,7,9,14-15H,5-6,8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: QIOPQBTZPAUJNY-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.91686743
• LogD (pH = 7.4): -0.8369791
• Log P: -0.8358322
• 摩尔折射率: 91.1361 cm^3
• 极化性: 36.312553 Å^3
• 极化表面积: 73.82 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: -1.12
• LOG S: -0.82
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2