(1S,5R)-3-(propane-1-sulfonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 434344
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1ncccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccn1
• InChI: InChI=1S/C16H23N3O3S/c1-2-9-23(21,22)18-10-13-6-7-15(12-18)19(16(13)20)11-14-5-3-4-8-17-14/h3-5,8,13,15H,2,6-7,9-12H2,1H3/t13-,15+/m0/s1
• InChIKey: HUZLGEKJSHVRRI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(propane-1-sulfonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(propane-1-sulfonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(propylsulfonyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27189183
• LogD (pH = 7.4): 0.28933716
• Log P: 0.28956452
• 摩尔折射率: 86.7349 cm^3
• 极化性: 34.783043 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.05
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4