(1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 619946
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• 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/C17H27N5O3S/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/h12-13H,3-11H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: WHKDOMBRWXMWAQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 13.936786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30805176
• LogD (pH = 7.4): 0.30805686
• Log P: 0.30805704
• 摩尔折射率: 100.0707 cm^3
• 极化性: 38.493946 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: -1.04
• LOG S: -2.4
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 1