(1S,5R)-3-(pyridin-2-ylmethyl)-6-(pyrrolidine-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 383183
• 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)Cc1ncccc1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)N1CCCC1
• InChI: InChI=1S/C17H26N4O2S/c22-24(23,20-9-3-4-10-20)21-12-15-6-7-17(21)14-19(11-15)13-16-5-1-2-8-18-16/h1-2,5,8,15,17H,3-4,6-7,9-14H2/t15-,17+/m0/s1
• InChIKey: VMZVDFUAUBOFPX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-2-ylmethyl)-6-(pyrrolidine-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-2-ylmethyl)-6-(pyrrolidine-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-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): -0.6915727
• LogD (pH = 7.4): 0.26716807
• Log P: 0.31467614
• 摩尔折射率: 93.7744 cm^3
• 极化性: 37.709244 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