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

• ChemBase编号: 531491
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3ncccc3)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)CCc1ccccn1
• InChI: InChI=1S/C17H26N4O3S/c1-19(2)25(23,24)20-11-14-6-8-16(13-20)21(12-14)17(22)9-7-15-5-3-4-10-18-15/h3-5,10,14,16H,6-9,11-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: QLICRFPBHZFFMI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(pyridin-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(pyridin-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(2-pyridinyl)propanoyl]-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): -0.5635086
• LogD (pH = 7.4): -0.51796275
• Log P: -0.5173476
• 摩尔折射率: 95.3133 cm^3
• 极化性: 38.148254 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: -0.61
• LOG S: -1.36
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3