(1S,5R)-3-[(4-fluorophenyl)methyl]-6-(propane-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 757202
• 分子式: C17H25FN2O2S
• 平均质量: 340.4560032
• 单一同位素质量: 340.16207727
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)C(C)C
• InChI: InChI=1S/C17H25FN2O2S/c1-13(2)23(21,22)20-11-15-5-8-17(20)12-19(10-15)9-14-3-6-16(18)7-4-14/h3-4,6-7,13,15,17H,5,8-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: LNDDGNYMWGHEFF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(propane-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(propane-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(isopropylsulfonyl)-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): 0.35652837
• LogD (pH = 7.4): 1.9612385
• Log P: 2.2742448
• 摩尔折射率: 89.9758 cm^3
• 极化性: 35.63492 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: 2.94
• LOG S: -3.19
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3