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

• ChemBase编号: 716001
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3n[nH]c(c3C)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)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H29N5O3S/c1-12-13(2)18-19-16(12)7-8-17(23)22-10-14-5-6-15(22)11-21(9-14)26(24,25)20(3)4/h14-15H,5-11H2,1-4H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: BXBYQXUFAHXTEZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.282749
• LogD (pH = 7.4): -0.28251147
• Log P: -0.28250843
• 摩尔折射率: 101.3485 cm^3
• 极化性: 39.407436 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -0.09
• LOG S: -3.23
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3