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

• ChemBase编号: 588885
• 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)Cc1ccc(F)cc1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C19H22FN3O2S/c20-17-6-3-15(4-7-17)11-22-12-16-5-8-18(14-22)23(13-16)26(24,25)19-2-1-9-21-10-19/h1-4,6-7,9-10,16,18H,5,8,11-14H2/t16-,18+/m0/s1
• InChIKey: NXARFMOMISMOQJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(3-pyridinylsulfonyl)-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): 0.60803896
• LogD (pH = 7.4): 1.9548076
• Log P: 2.093337
• 摩尔折射率: 98.5529 cm^3
• 极化性: 38.773605 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: 2.72
• LOG S: -3.25
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3