(1S,5R)-3-(pyridin-3-ylmethyl)-6-(pyrrolidine-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 326198
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)N1CCCC1
• InChI: InChI=1S/C17H26N4O2S/c22-24(23,20-8-1-2-9-20)21-13-16-5-6-17(21)14-19(12-16)11-15-4-3-7-18-10-15/h3-4,7,10,16-17H,1-2,5-6,8-9,11-14H2/t16-,17+/m0/s1
• InChIKey: NHZJPHNKYABUEP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-3-ylmethyl)-6-(pyrrolidine-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-3-ylmethyl)-6-(pyrrolidine-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(3-pyridinylmethyl)-6-(1-pyrrolidinylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4875963
• LogD (pH = 7.4): 0.013251807
• Log P: 0.23320423
• 摩尔折射率: 94.2966 cm^3
• 极化性: 37.708416 Å^3
• 极化表面积: 56.75 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: -0.55
• LOG S: -0.29
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2