(1S,5R)-3-cyclobutanecarbonyl-6-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 633997
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2)c1cnccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cccnc1)C1CCC1
• InChI: InChI=1S/C17H23N3O3S/c21-17(14-3-1-4-14)19-10-13-6-7-15(12-19)20(11-13)24(22,23)16-5-2-8-18-9-16/h2,5,8-9,13-15H,1,3-4,6-7,10-12H2/t13-,15+/m0/s1
• InChIKey: BUQIWZGGGGMWJP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(3-pyridinylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67740506
• LogD (pH = 7.4): 0.67742103
• Log P: 0.6774213
• 摩尔折射率: 89.9953 cm^3
• 极化性: 35.867653 Å^3
• 极化表面积: 70.58 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: 1.5
• LOG S: -3.03
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2