(1R,5R)-N,N-dimethyl-6-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 864662
• 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)c3cn(nc3)C(C)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)c1cnn(c1)C(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-12(2)21-10-14(7-17-21)16(22)20-9-13-5-6-15(20)11-19(8-13)25(23,24)18(3)4/h7,10,12-13,15H,5-6,8-9,11H2,1-4H3/t13-,15+/m0/s1
• InChIKey: HCCOOIWIQWNALV-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(1-isopropylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-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): -0.3970955
• LogD (pH = 7.4): -0.39708227
• Log P: -0.39708212
• 摩尔折射率: 107.3124 cm^3
• 极化性: 37.446854 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: -1.38
• LOG S: -2.02
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 2