(1R,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 639826
• 分子式: C17H23FN2O2S
• 平均质量: 338.4401232
• 单一同位素质量: 338.14642721
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H23FN2O2S/c1-23(21,22)20-12-15-6-9-17(13-20)19(11-15)10-2-3-14-4-7-16(18)8-5-14/h2-5,7-8,15,17H,6,9-13H2,1H3/b3-2+/t15-,17-/m1/s1
• InChIKey: NGIZMKZSVSYXBR-QGBYBWSUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.024207786
• LogD (pH = 7.4): 1.537459
• Log P: 1.8063991
• 摩尔折射率: 90.8794 cm^3
• 极化性: 35.463406 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.98
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3