(1R,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 503928
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H22N4O3S/c1-23(21,22)18-7-10-5-6-11(9-18)19(8-10)15(20)14-12-3-2-4-13(12)16-17-14/h10-11H,2-9H2,1H3,(H,16,17)/t10-,11+/m0/s1
• InChIKey: YQXYTUGSVGIMHJ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.922535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12781328
• LogD (pH = 7.4): -0.12780954
• Log P: -0.12780936
• 摩尔折射率: 86.9016 cm^3
• 极化性: 33.307636 Å^3
• 极化表面积: 86.37 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: -0.34
• LOG S: -2.69
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1