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

• ChemBase编号: 832217
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cn3nc(cc3C)C)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)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H27N5O3S/c1-12-7-13(2)21(17-12)11-16(22)20-9-14-5-6-15(20)10-19(8-14)25(23,24)18(3)4/h7,14-15H,5-6,8-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: YNBRAAIWVGEEJK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N,N-dimethyl-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): -1.0216515
• LogD (pH = 7.4): -1.019165
• Log P: -1.0191332
• 摩尔折射率: 106.7146 cm^3
• 极化性: 37.5738 Å^3
• 极化表面积: 78.75 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: -0.33
• LOG S: -2.92
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 2