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

• ChemBase编号: 649342
• 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)CCc3ccncc3)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)CCc1ccncc1
• InChI: InChI=1S/C17H26N4O3S/c1-19(2)25(23,24)20-11-15-3-5-16(13-20)21(12-15)17(22)6-4-14-7-9-18-10-8-14/h7-10,15-16H,3-6,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: YKWHYDTXWBCPCS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(pyridin-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(pyridin-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(4-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): -0.5078308
• LogD (pH = 7.4): -0.3930045
• Log P: -0.39126354
• 摩尔折射率: 95.7371 cm^3
• 极化性: 38.147636 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