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

• ChemBase编号: 779310
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C19H22FN3O2S/c20-17-4-1-5-19(9-17)26(24,25)23-13-16-6-7-18(23)14-22(12-16)11-15-3-2-8-21-10-15/h1-5,8-10,16,18H,6-7,11-14H2/t16-,18+/m0/s1
• InChIKey: XVRLVGUAEKZIDN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-fluorobenzenesulfonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-fluorobenzenesulfonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-fluorophenyl)sulfonyl]-3-(3-pyridinylmethyl)-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): 0.5483768
• LogD (pH = 7.4): 1.9370338
• Log P: 2.093337
• 摩尔折射率: 98.5529 cm^3
• 极化性: 38.769836 Å^3
• 极化表面积: 53.51 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -1.93
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3