(1R,5R)-6-(1H-indazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 716614
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3n[nH]c4c3cccc4)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H23N5O3S/c1-20(2)26(24,25)21-9-12-7-8-13(11-21)22(10-12)17(23)16-14-5-3-4-6-15(14)18-19-16/h3-6,12-13H,7-11H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: OQWBYUOOBKTPQN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1H-indazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(1H-indazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(1H-indazol-3-ylcarbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.19276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11057688
• LogD (pH = 7.4): 0.109904826
• Log P: 0.110587046
• 摩尔折射率: 98.8847 cm^3
• 极化性: 39.457405 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.23
• LOG S: -2.21
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 1