(1R,5R)-6-(cyclopropylmethyl)-3-(4-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 452452
• 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(CC3CC3)C[C@H](C1)CC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H23FN2O2S/c18-15-4-7-17(8-5-15)23(21,22)20-11-14-3-6-16(12-20)19(10-14)9-13-1-2-13/h4-5,7-8,13-14,16H,1-3,6,9-12H2/t14-,16-/m1/s1
• InChIKey: ZTUNBYGFOGFXPE-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(4-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(4-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(4-fluorophenyl)sulfonyl]-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): -0.271944
• LogD (pH = 7.4): 1.5021904
• Log P: 2.3671136
• 摩尔折射率: 88.0392 cm^3
• 极化性: 34.880665 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: 3.47
• LOG S: -3.62
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3