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

• ChemBase编号: 627229
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1)c1cnccc1
• Canonical SMILES: O=S(=O)(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O2S/c23-25(24,18-5-3-8-19-10-18)22-12-15-6-7-17(14-22)21(11-15)13-16-4-1-2-9-20-16/h1-5,8-10,15,17H,6-7,11-14H2/t15-,17-/m1/s1
• InChIKey: HTJCYAWRHZTAJZ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(pyridin-2-ylmethyl)-3-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(pyridin-2-ylmethyl)-3-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-pyridinylmethyl)-3-(3-pyridinylsulfonyl)-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): 0.042134184
• LogD (pH = 7.4): 0.7882668
• Log P: 0.8144346
• 摩尔折射率: 95.6574 cm^3
• 极化性: 38.204372 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -0.51
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3